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Compound Detail

CHEMBL4303404

PELABRESIB
🧪 Phase III
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🧪 Phase III
Cc1noc2c1-c1ccccc1C(c1ccc(Cl)cc1)=N[C@H]2CC(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4303404
Name PELABRESIB
Phase Phase III
Structure Type MOL
InChI Key GCWIQUVXWZWCLE-INIZCTEOSA-N

Known Names

Cpi 0610 Cpi-0610 Cpi-0610 anhydrous CPI-232 CPI-267232 Pelabresib Pelabresib anhydrous Pelabresib monohydrate
2
Targets
9
Activities
2
Assay Types
29
PK Parameters
20
Publications
8
Known Names
6
Indications
1
Mechanisms

Molecular Properties

365.8
MW (Da)
4.07
ALogP
4
HBA
1
HBD
81.5
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Chemical Probe
USAN Stem -bresib
USAN Year 2021

Extended Properties

Molecular Formula C20H16ClN3O2
MW 365.82
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.58

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Bromodomain and extra-terminal motif (BET) inhibitor INHIBITOR Bromodomain and extra-terminal motif (BET) ✓ ✓

Indications

Neoplasms Peripheral Nervous System Neoplasms Lymphoma Multiple Myeloma Primary Myelofibrosis Primary Myelofibrosis

ATC Classification

L01XX84
pelabresib
Level 1: ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
Level 2: ANTINEOPLASTIC AGENTS

Activity Summary

IC50 8 meas. best 8.52
EC50 1 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 8.52 7.6957 3.0 7
Unchecked
CHEMBL612545
 IC50 6.92 6.92 120.0 1
Bromodomain-containing protein 4
CHEMBL1163125
 EC50 6.75 6.75 180.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 249.0 - Chlorocebus sabaeus
AUC 36947.82 ng.hr.mL-1 Mus musculus
AUC 3328.96 ng.hr.mL-1 Rattus norvegicus
AUC 10242.96 ng.hr.mL-1 Canis lupus familiaris
AUC 17925.18 ng.hr.mL-1 Homo sapiens
AUC 17925.18 ng.hr.mL-1 Mus musculus
CL 20.0 mL.min-1.kg-1 Rattus norvegicus
CL 283.33 mL.min-1.kg-1 Rattus norvegicus
CL 10.0 mL.min-1.kg-1 Homo sapiens
CL 30.0 mL.min-1.kg-1 Mus musculus
CL 20.0 mL.min-1.kg-1 Canis lupus familiaris
CL 21.0 mL.min-1.kg-1 Rattus norvegicus
CL 46.67 mL.min-1.kg-1 Canis lupus familiaris
CL 1.833 mL.min-1.kg-1 Canis lupus familiaris
Cmax 24000.0 nM Mus musculus
Cmax 1800.0 nM Rattus norvegicus
Cmax 2900.0 nM Canis lupus familiaris
Cmax 5900.0 nM Homo sapiens
Cmax 8400.0 nM Mus musculus
F 76.0 % Rattus norvegicus
F 45.0 % Canis lupus familiaris
T1/2 0.93 hr Rattus norvegicus
T1/2 9.0 hr Canis lupus familiaris
T1/2 23.0 hr Homo sapiens
Tmax 1.2 hr Rattus norvegicus
Tmax 1.3 hr Canis lupus familiaris
Tmax 1.8 hr Homo sapiens
Tmax 1.3 hr Mus musculus
Tmax 0.42 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 IC50 = 3.0 nM 8.52 Inhibition of BRD4 BD2 (unknown origin) TR-FRET analysis 35544982
Bromodomain-containing protein 4 IC50 = 11.0 nM 7.96 Inhibition of BRD4 BD1 (unknown origin) TR-FRET analysis 35544982
Bromodomain-containing protein 4 IC50 = 18.0 nM 7.75 Inhibition of BRD4 (unknown origin) 29764756
Bromodomain-containing protein 4 IC50 = 39.0 nM 7.41 Inhibition of recombinant full length human N-terminal His6-tagged BRD4 (2 to 13... 30529546
Bromodomain-containing protein 4 IC50 = 39.0 nM 7.41 Inhibition of BRD4 bromodomain-1 (unknown origin) by TR-FRET assay 30769242
Bromodomain-containing protein 4 IC50 = 39.0 nM 7.41 Inhibition of BRD4 (unknown origin) 33460833
Bromodomain-containing protein 4 IC50 = 39.0 nM 7.41 Inhibition of BRD4 BD1 (unknown origin) using biotinylated ligand incubated for ... 26815195
Unchecked IC50 = 120.0 nM 6.92 In vivo inhibition of BRD4 in human MV4-11 cells xenografted in mouse tumor mode... 33460833
Bromodomain-containing protein 4 EC50 = 180.0 nM 6.75 Inhibition of BRD4 BD1 in human MV4-11 cells assessed as reduction of MYC RNA ex... 26815195

Literature References

PubMed DOI Target Context # Activities
26815195 10.1021/acs.jmedchem.5b01882 ADMET 64
26815195 10.1021/acs.jmedchem.5b01882 Unchecked 9
26815195 10.1021/acs.jmedchem.5b01882 MV4-11 6
26815195 10.1021/acs.jmedchem.5b01882 Bromodomain-containing protein 4 3
32353859 10.1038/s41586-020-2286-9 SARS-CoV-2 3
26815195 10.1021/acs.jmedchem.5b01882 Transcription activator BRG1 2
26815195 10.1021/acs.jmedchem.5b01882 Cytochrome P450 2
26815195 10.1021/acs.jmedchem.5b01882 ATPase family AAA domain-containing protein 2 2
26815195 10.1021/acs.jmedchem.5b01882 Transcription intermediary factor 1-alpha 2
26815195 10.1021/acs.jmedchem.5b01882 Bromodomain-containing protein 8 2
26815195 10.1021/acs.jmedchem.5b01882 CREB-binding protein 2
26815195 10.1021/acs.jmedchem.5b01882 Peregrin 2
26815195 10.1021/acs.jmedchem.5b01882 Histone acetyltransferase KAT2B 2
26815195 10.1021/acs.jmedchem.5b01882 Bromodomain-containing protein 9 2
35544982 10.1016/j.ejmech.2022.114423 Bromodomain-containing protein 4 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
32353859 10.1038/s41586-020-2286-9 Vero C1008 2
- 10.6019/CHEMBL5724796 Bromodomain-containing protein 4 1
30529546 10.1016/j.ejmech.2018.11.018 Bromodomain-containing protein 4 1

Data from ChEMBL 36 via Core Engine