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Compound Detail

CHEMBL5420752

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Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCc1cn(C)nn1)c1nnc(C)n1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5420752
Phase Preclinical
Structure Type MOL
InChI Key UJFLKMREHPPIRZ-SFHVURJKSA-N
7
Targets
9
Activities
1
Assay Types
2
PK Parameters
9
Publications
0
Known Names

Molecular Properties

495.0
MW (Da)
3.63
ALogP
9
HBA
1
HBD
102.9
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23ClN8OS
MW 495.01
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.57

Activity Summary

IC50 9 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MOLM-13
CHEMBL3706572
 IC50 7.96 7.96 11.0 1
Unchecked
CHEMBL612545
 IC50 7.85 7.85 14.0 1
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 7.58 6.715 26.0 2
HD-MB03
CHEMBL5441366
 IC50 7.4 7.4 40.0 1
MV4-11
CHEMBL613835
 IC50 7.23 7.23 59.0 1
Bromodomain-containing protein 2
CHEMBL1293289
 IC50 6.79 6.49 161.0 2
D283 Med
CHEMBL614476
 IC50 6.64 6.64 227.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 100.0 hr Homo sapiens
T1/2 0.6 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLM-13 IC50 = 11.0 nM 7.96 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 4 IC50 = 26.0 nM 7.58 Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay 36898329
HD-MB03 IC50 = 40.0 nM 7.4 Antiproliferative activity against human HD-MB03 cells assessed as inhibition of... 36898329
MV4-11 IC50 = 59.0 nM 7.23 Antiproliferative activity against human MV4-11 cells assessed as inhibition of ... 36898329
Bromodomain-containing protein 2 IC50 = 161.0 nM 6.79 Inhibition of BRD2 BD2 (unknown origin) by TR-FRET assay 36898329
D283 Med IC50 = 227.0 nM 6.64 Antiproliferative activity against human D283 Med cells assessed as inhibition o... 36898329
Bromodomain-containing protein 2 IC50 = 639.0 nM 6.19 Inhibition of BRD2 BD1 (unknown origin) by TR-FRET assay 36898329
Bromodomain-containing protein 4 IC50 = 1412.0 nM 5.85 Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay 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