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Compound Detail

CHEMBL5436475

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Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCc1ccccn1)c1nnc(C)n1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5436475
Phase Preclinical
Structure Type MOL
InChI Key IQSNRFQUNLCFPX-FQEVSTJZSA-N
7
Targets
9
Activities
1
Assay Types
2
PK Parameters
9
Publications
0
Known Names

Molecular Properties

491.0
MW (Da)
4.90
ALogP
7
HBA
1
HBD
85.1
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23ClN6OS
MW 491.02
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.61

Activity Summary

IC50 9 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 2
CHEMBL1293289
 IC50 9.52 8.66 0.3 2
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 9.15 8.275 0.7 2
MOLM-13
CHEMBL3706572
 IC50 8.1 8.1 8.0 1
Unchecked
CHEMBL612545
 IC50 7.85 7.85 14.0 1
D283 Med
CHEMBL614476
 IC50 6.64 6.64 228.0 1
HD-MB03
CHEMBL5441366
 IC50 6.58 6.58 263.0 1
MV4-11
CHEMBL613835
 IC50 6.35 6.35 444.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 15.8 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 2 IC50 = 0.3 nM 9.52 Inhibition of BRD2 BD2 (unknown origin) by TR-FRET assay 36898329
Bromodomain-containing protein 4 IC50 = 0.7 nM 9.15 Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay 36898329
MOLM-13 IC50 = 8.0 nM 8.1 Antiproliferative activity against human MOLM-13 cells assessed as inhibition of... 36898329
Unchecked IC50 = 14.0 nM 7.85 Antiproliferative activity against human NALM-16 cells assessed as inhibition of... 36898329
Bromodomain-containing protein 2 IC50 = 16.0 nM 7.8 Inhibition of BRD2 BD1 (unknown origin) by TR-FRET assay 36898329
Bromodomain-containing protein 4 IC50 = 40.0 nM 7.4 Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay 36898329
D283 Med IC50 = 228.0 nM 6.64 Antiproliferative activity against human D283 Med cells assessed as inhibition o... 36898329
HD-MB03 IC50 = 263.0 nM 6.58 Antiproliferative activity against human HD-MB03 cells assessed as inhibition of... 36898329
MV4-11 IC50 = 444.0 nM 6.35 Antiproliferative activity against human MV4-11 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