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Compound Detail

CHEMBL5432745

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Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1nncs1)c1nnc(C)n1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5432745
Phase Preclinical
Structure Type MOL
InChI Key AXQYYKHQHMDBFK-HNNXBMFYSA-N
7
Targets
9
Activities
1
Assay Types
18
PK Parameters
9
Publications
0
Known Names

Molecular Properties

484.0
MW (Da)
4.68
ALogP
9
HBA
1
HBD
98.0
PSA (Ų)
0.45
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18ClN7OS2
MW 484.01
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.83

Activity Summary

IC50 9 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 2
CHEMBL1293289
 IC50 10.0 9.5 0.1 2
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 9.7 8.96 0.2 2
Unchecked
CHEMBL612545
 IC50 8.52 8.52 3.0 1
HD-MB03
CHEMBL5441366
 IC50 8.22 8.22 6.0 1
MOLM-13
CHEMBL3706572
 IC50 8.0 8.0 10.0 1
MV4-11
CHEMBL613835
 IC50 7.7 7.7 20.0 1
D283 Med
CHEMBL614476
 IC50 7.25 7.25 56.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1567.1 ng.hr.mL-1 Mus musculus
AUC 3275.4 ng.hr.mL-1 Mus musculus
AUC 9473.0 ng.hr.mL-1 Mus musculus
CL 10.6 mL.min-1.kg-1 Mus musculus
CL 15.2 mL.min-1.kg-1 Mus musculus
CL 17.5 mL.min-1.kg-1 Mus musculus
Cmax 3989.59 nM Mus musculus
Cmax 3212.74 nM Mus musculus
Cmax 6520.53 nM Mus musculus
F 70.0 % Mus musculus
F 60.0 % Mus musculus
T1/2 100.0 hr Homo sapiens
T1/2 3.2 hr Homo sapiens
T1/2 1.5 hr Mus musculus
T1/2 3.9 hr Mus musculus
T1/2 3.9 hr Mus musculus
Tmax 1.0 hr Mus musculus
Tmax 0.5 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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 = 0.2 nM 9.7 Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay 36898329
Bromodomain-containing protein 2 IC50 = 1.0 nM 9.0 Inhibition of BRD2 BD1 (unknown origin) by TR-FRET assay 36898329
Unchecked IC50 = 3.0 nM 8.52 Antiproliferative activity against human NALM-16 cells assessed as inhibition of... 36898329
Bromodomain-containing protein 4 IC50 = 6.0 nM 8.22 Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay 36898329
HD-MB03 IC50 = 6.0 nM 8.22 Antiproliferative activity against human HD-MB03 cells assessed as inhibition of... 36898329
MOLM-13 IC50 = 10.0 nM 8.0 Antiproliferative activity against human MOLM-13 cells assessed as inhibition of... 36898329
MV4-11 IC50 = 20.0 nM 7.7 Antiproliferative activity against human MV4-11 cells assessed as inhibition of ... 36898329
D283 Med IC50 = 56.0 nM 7.25 Antiproliferative activity against human D283 Med cells assessed as inhibition o... 36898329

Literature References

PubMed DOI Target Context # Activities
36898329 10.1016/j.ejmech.2023.115246 ADMET 26
36898329 10.1016/j.ejmech.2023.115246 Unchecked 3
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 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