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Compound Detail

CHEMBL5424952

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COC(=O)CNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5424952
Phase Preclinical
Structure Type MOL
InChI Key OMGCJTKEQJWTOY-INIZCTEOSA-N
7
Targets
9
Activities
1
Assay Types
2
PK Parameters
9
Publications
0
Known Names

Molecular Properties

472.0
MW (Da)
3.48
ALogP
8
HBA
1
HBD
98.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22ClN5O3S
MW 471.97
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.19

Activity Summary

IC50 9 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 10.0 9.35 0.1 2
Bromodomain-containing protein 2
CHEMBL1293289
 IC50 10.0 9.26 0.1 2
MOLM-13
CHEMBL3706572
 IC50 8.05 8.05 9.0 1
Unchecked
CHEMBL612545
 IC50 7.8 7.8 16.0 1
MV4-11
CHEMBL613835
 IC50 6.53 6.53 297.0 1
D283 Med
CHEMBL614476
 IC50 6.47 6.47 337.0 1
HD-MB03
CHEMBL5441366
 IC50 6.45 6.45 359.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 100.0 hr Homo sapiens
T1/2 1.1 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 IC50 = 0.1 nM 10.0 Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay 36898329
Bromodomain-containing protein 2 IC50 = 0.1 nM 10.0 Inhibition of BRD2 BD2 (unknown origin) by TR-FRET assay 36898329
Bromodomain-containing protein 4 IC50 = 2.0 nM 8.7 Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay 36898329
Bromodomain-containing protein 2 IC50 = 3.0 nM 8.52 Inhibition of BRD2 BD1 (unknown origin) by TR-FRET assay 36898329
MOLM-13 IC50 = 9.0 nM 8.05 Antiproliferative activity against human MOLM-13 cells assessed as inhibition of... 36898329
Unchecked IC50 = 16.0 nM 7.8 Antiproliferative activity against human NALM-16 cells assessed as inhibition of... 36898329
MV4-11 IC50 = 297.0 nM 6.53 Antiproliferative activity against human MV4-11 cells assessed as inhibition of ... 36898329
D283 Med IC50 = 337.0 nM 6.47 Antiproliferative activity against human D283 Med cells assessed as inhibition o... 36898329
HD-MB03 IC50 = 359.0 nM 6.45 Antiproliferative activity against human HD-MB03 cells assessed as inhibition of... 36898329

Literature References

PubMed DOI Target Context # Activities
36898329 10.1016/j.ejmech.2023.115246 ADMET 7
36898329 10.1016/j.ejmech.2023.115246 Bromodomain-containing protein 4 2
36898329 10.1016/j.ejmech.2023.115246 Bromodomain-containing protein 2 2
36898329 10.1016/j.ejmech.2023.115246 HD-MB03 1
36898329 10.1016/j.ejmech.2023.115246 D283 Med 1
36898329 10.1016/j.ejmech.2023.115246 Unchecked 1
36898329 10.1016/j.ejmech.2023.115246 MOLM-13 1
36898329 10.1016/j.ejmech.2023.115246 MV4-11 1
36898329 10.1016/j.ejmech.2023.115246 No relevant target 1

Data from ChEMBL 36 via Core Engine