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Details

Stereochemistry ABSOLUTE
Molecular Formula C20H16ClN3O2.H2O
Molecular Weight 383.828
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of PELABRESIB

SMILES

O.CC1=NOC2=C1C3=CC=CC=C3C(=N[C@H]2CC(N)=O)C4=CC=C(Cl)C=C4

InChI

InChIKey=LXMGXMQQJNULPR-NTISSMGPSA-N
InChI=1S/C20H16ClN3O2.H2O/c1-11-18-14-4-2-3-5-15(14)19(12-6-8-13(21)9-7-12)23-16(10-17(22)25)20(18)26-24-11;/h2-9,16H,10H2,1H3,(H2,22,25);1H2/t16-;/m0./s1

HIDE SMILES / InChI
Molecular Formula H2O
Molecular Weight 18.0153
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE
Molecular Formula C20H16ClN3O2
Molecular Weight 365.813
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 0
Optical Activity UNSPECIFIED

Description
Curator's Comment: Description was created based on several sources, including https://www.ncbi.nlm.nih.gov/pubmed/26815195

CPI-0610 is a small molecule inhibitor of the Bromodomain and Extra-Terminal (BET) family of proteins, with potential antineoplastic activity. Upon administration, the BET inhibitor CPI-0610 binds to the acetylated lysine recognition motifs on the bromodomain of BET proteins, thereby preventing the interaction between the BET proteins and acetylated histone peptides. This disrupts chromatin remodeling and gene expression. Prevention of the expression of certain growth-promoting genes may lead to an inhibition of tumor cell growth. CPI-0610 is currently being evaluated in three Phase 1 clinical trials in the U.S.

Originator

Approval Year

Unknown
149124
Targets

Targets

Primary TargetPharmacologyConditionPotency
Inhibitor
8504
 0.039 µM [IC50]
Conditions

Conditions

ConditionModalityTargetsHighest PhaseProduct
Primary
Phase I
438
Unknown

Approved Use

Unknown
Primary
Phase I
438
Unknown

Approved Use

Unknown
Primary
Phase I
438
Unknown

Approved Use

Unknown
Primary
Phase I
438
Unknown

Approved Use

Unknown
Primary
Phase I
438
Unknown

Approved Use

Unknown
Cmax

Cmax

ValueDoseCo-administeredAnalytePopulation
1210 ng/mL
EXPERIMENT
https://pubmed.ncbi.nlm.nih.gov/36923307/
125 mg single, oral
dose: 125 mg
route of administration: Oral
experiment type: SINGLE
co-administered:
CPI-0610 ANHYDROUS plasma
Homo sapiens
population: UNHEALTHY
age: ADULT
sex: FEMALE / MALE
food status: FASTED
2052 ng/mL
EXPERIMENT
https://pubmed.ncbi.nlm.nih.gov/36923307/
125 mg 1 times / day multiple, oral
dose: 125 mg
route of administration: Oral
experiment type: MULTIPLE
co-administered:
CPI-0610 ANHYDROUS plasma
Homo sapiens
population: UNHEALTHY
age: ADULT
sex: FEMALE / MALE
food status: FASTED
5.9 μM
EXPERIMENT
https://www.ncbi.nlm.nih.gov/pubmed/26815195
300 mg 1 times / day steady-state, oral
dose: 300 mg
route of administration: Oral
experiment type: STEADY-STATE
co-administered:
CPI-0610 plasma
Homo sapiens
population: UNHEALTHY
age: UNKNOWN
sex: UNKNOWN
food status: UNKNOWN
AUC

AUC

ValueDoseCo-administeredAnalytePopulation
10500 ng × h/mL
EXPERIMENT
https://pubmed.ncbi.nlm.nih.gov/36923307/
125 mg 1 times / day multiple, oral
dose: 125 mg
route of administration: Oral
experiment type: MULTIPLE
co-administered:
CPI-0610 ANHYDROUS plasma
Homo sapiens
population: UNHEALTHY
age: ADULT
sex: FEMALE / MALE
food status: FASTED
11950 ng × h/mL
EXPERIMENT
https://pubmed.ncbi.nlm.nih.gov/36923307/
125 mg single, oral
dose: 125 mg
route of administration: Oral
experiment type: SINGLE
co-administered:
CPI-0610 ANHYDROUS plasma
Homo sapiens
population: UNHEALTHY
age: ADULT
sex: FEMALE / MALE
food status: FASTED
19734 ng × h/mL
EXPERIMENT
https://pubmed.ncbi.nlm.nih.gov/36923307/
125 mg 1 times / day multiple, oral
dose: 125 mg
route of administration: Oral
experiment type: MULTIPLE
co-administered:
CPI-0610 ANHYDROUS plasma
Homo sapiens
population: UNHEALTHY
age: ADULT
sex: FEMALE / MALE
food status: FASTED
49 μM × h
EXPERIMENT
https://www.ncbi.nlm.nih.gov/pubmed/26815195
300 mg 1 times / day steady-state, oral
dose: 300 mg
route of administration: Oral
experiment type: STEADY-STATE
co-administered:
CPI-0610 plasma
Homo sapiens
population: UNHEALTHY
age: UNKNOWN
sex: UNKNOWN
food status: UNKNOWN
T1/2

T1/2

ValueDoseCo-administeredAnalytePopulation
15.3 h
EXPERIMENT
https://pubmed.ncbi.nlm.nih.gov/36923307/
125 mg 1 times / day multiple, oral
dose: 125 mg
route of administration: Oral
experiment type: MULTIPLE
co-administered:
CPI-0610 ANHYDROUS plasma
Homo sapiens
population: UNHEALTHY
age: ADULT
sex: FEMALE / MALE
food status: FASTED
6.2 h
EXPERIMENT
https://pubmed.ncbi.nlm.nih.gov/36923307/
125 mg single, oral
dose: 125 mg
route of administration: Oral
experiment type: SINGLE
co-administered:
CPI-0610 ANHYDROUS plasma
Homo sapiens
population: UNHEALTHY
age: ADULT
sex: FEMALE / MALE
food status: FASTED
15.8 h
EXPERIMENT
https://pubmed.ncbi.nlm.nih.gov/36923307/
125 mg 1 times / day multiple, oral
dose: 125 mg
route of administration: Oral
experiment type: MULTIPLE
co-administered:
CPI-0610 ANHYDROUS plasma
Homo sapiens
population: UNHEALTHY
age: ADULT
sex: FEMALE / MALE
food status: FASTED
10.7 h
EXPERIMENT
https://ashpublications.org/blood/article/126/23/1491/134890/BET-Inhibitor-CPI-0610-Is-Well-Tolerated-and
230 mg 1 times / day steady-state, oral
dose: 230 mg
route of administration: Oral
experiment type: STEADY-STATE
co-administered:
CPI-0610 plasma
Homo sapiens
population: UNHEALTHY
age: UNKNOWN
sex: UNKNOWN
food status: UNKNOWN
23 h
EXPERIMENT
https://www.ncbi.nlm.nih.gov/pubmed/26815195
300 mg 1 times / day steady-state, oral
dose: 300 mg
route of administration: Oral
experiment type: STEADY-STATE
co-administered:
CPI-0610 plasma
Homo sapiens
population: UNHEALTHY
age: UNKNOWN
sex: UNKNOWN
food status: UNKNOWN
Sourcing

Sourcing

Vendor/AggregatorIDURL
1PlusChem LLC
1P0018A5
https://www.1pchem.com/search?query=1P0018A5
AKOS
AKOS028109790
http://akoscompounds.de/catalogue/AKosSamplesiSSretrieval.php?GUID=4e4caa52-3dca-4da0-b75a-caeae59e1096&IDNUMBERS=AKOS028109790
Ambeed
A137689
http://www.ambeed.com/search/Search.html?keyword=A137689
ApexBio Technology
B5887
https://www.apexbt.com/catalogsearch/result/?q=B5887
AstaTech
C72527
http://astatechinc.com/CPSResult.php?CRNO=C72527
Axon MedChem
2594
https://www.axonmedchem.com/product/2594
BLD Pharm
BD630200
http://www.bldpharm.com/search/Search.html?keyword=BD630200
Cayman Chemical
21680
http://www.caymanchem.com/app/template/Product.vm/catalog/21680
ChemShuttle
185549
https://www.chemshuttle.com/catalogsearch/result/?q=185549
eMolecules
84836344
https://orderbb.emolecules.com/search/#?query=84836344
eMolecules
93430713
https://orderbb.emolecules.com/search/#?query=93430713
Excenen
EX-A1612
http://www.excenen.com/searchresultlist.php?id=EX-A1612
KeyOrganics
AS-73876
http://www.keyorganicsinc.com/bionet/catalogsearch/result?q=AS-73876
Lab Network
LN01350020
https://labnetwork.com/frontend-app/p/#!/moleculedetails/LN01350020
mcule
MCULE-5899904676
https://mcule.com/MCULE-5899904676/
Molnova
M11568
https://www.molnova.com/en/serch-list.html?keywords=M11568
MolPort
MolPort-042-665-896
https://www.molport.com/shop/molecule-link/MolPort-042-665-896
MuseChem
I006253
https://www.musechem.com/product/I006253.html
ShangHai Biochempartner
BCP001268
http://www.biochempartner.com/search_BCP001268
PubMed

PubMed

TitleDatePubMed
Preclinical activity of CPI-0610, a novel small-molecule bromodomain and extra-terminal protein inhibitor in the therapy of multiple myeloma.
2017-08
Identification of a Benzoisoxazoloazepine Inhibitor (CPI-0610) of the Bromodomain and Extra-Terminal (BET) Family as a Candidate for Human Clinical Trials.
2016-02-25
Patents

Patents

US20150087636
2

Sample Use Guides

In Vivo Use Guide
In an ongoing study, CPI-0610 has been administered to patients with progressive lymphoma once daily orally for fourteen consecutive days, followed by a seven-day period without treatment. Cycles are repeated, at escalating doses, as tolerated by the patients. Dosing at three representative levels (24 mg, 120 mg, and 300 mg).
Route of Administration: Oral
In Vitro Use Guide
A panel of MM cell lines was cultured in the presence of increasing doses of CPI-0610 (0-1500 nM) for 72 h. CPI-0610 treatment resulted in dose-dependent cytotoxicity with EC50 ranging between 200 and 900 nM at 72 h for BET-sensitive cell lines (INA6, RPMI-8226, LR5, H929, MM.1S, MM.1R, U266).
Substance Class Chemical
Created
by admin
on Mon Mar 31 23:30:50 GMT 2025
Edited
by admin
on Mon Mar 31 23:30:50 GMT 2025
Record UNII
306QR91I9R
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
CPI-0610
Preferred Name English
PELABRESIB
USAN  
Official Name English
PELABRESIB [USAN]
Common Name English
PELABRESIB MONOHYDRATE
Common Name English
Pelabresib [WHO-DD]
Common Name English
4H-ISOXAZOLO(5,4-D)(2)BENZAZEPINE-4-ACETAMIDE, 6-(4-CHLOROPHENYL)-1-METHYL-, HYDRATE (1:1), (4S)-
Systematic Name English
2-((4S)-6-(4-CHLOROPHENYL)-1-METHYL-4H-ISOXAZOLO(5,4-D)(2)BENZAZEPIN-4-YL)ACETAMIDE MONOHYDRATE
Systematic Name English
2-((4S)-6-(4-CHLOROPHENYL)-1-METHYL-4H-BENZO(C)ISOXAZOLO(4,5-E)AZEPIN-4-YL)ACETAMIDE MONOHYDRATE
Systematic Name English
Classification Tree Code System Code
FDA ORPHAN DRUG 710219
Created by admin on Mon Mar 31 23:30:50 GMT 2025 , Edited by admin on Mon Mar 31 23:30:50 GMT 2025
Code System Code Type Description
USAN
JK-242
Created by admin on Mon Mar 31 23:30:50 GMT 2025 , Edited by admin on Mon Mar 31 23:30:50 GMT 2025
PRIMARY
CAS
1845726-14-8
Created by admin on Mon Mar 31 23:30:50 GMT 2025 , Edited by admin on Mon Mar 31 23:30:50 GMT 2025
PRIMARY
NCI_THESAURUS
C188265
Created by admin on Mon Mar 31 23:30:50 GMT 2025 , Edited by admin on Mon Mar 31 23:30:50 GMT 2025
PRIMARY
FDA UNII
306QR91I9R
Created by admin on Mon Mar 31 23:30:50 GMT 2025 , Edited by admin on Mon Mar 31 23:30:50 GMT 2025
PRIMARY
PUBCHEM
118591411
Created by admin on Mon Mar 31 23:30:50 GMT 2025 , Edited by admin on Mon Mar 31 23:30:50 GMT 2025
PRIMARY
SMS_ID
300000007880
Created by admin on Mon Mar 31 23:30:50 GMT 2025 , Edited by admin on Mon Mar 31 23:30:50 GMT 2025
PRIMARY
Related Record Type Details
Structure of PELABRESIB ANHYDROUS
ANHYDROUS->SOLVATE
Related Record Type Details
Structure of PELABRESIB ANHYDROUS
ACTIVE MOIETY
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