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Compound Detail

CHEMBL5399489

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COC(=O)C(Cc1c[nH]cn1)NC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5399489
Phase Preclinical
Structure Type MOL
InChI Key FCGVFJQTWYBUCE-XJDOXCRVSA-N
7
Targets
9
Activities
1
Assay Types
2
PK Parameters
9
Publications
0
Known Names

Molecular Properties

552.1
MW (Da)
3.81
ALogP
9
HBA
2
HBD
127.2
PSA (Ų)
0.34
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26ClN7O3S
MW 552.06
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -0.87

Activity Summary

IC50 9 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 8.22 7.845 6.0 2
Bromodomain-containing protein 2
CHEMBL1293289
 IC50 8.05 7.775 9.0 2
MOLM-13
CHEMBL3706572
 IC50 6.7 6.7 200.0 1
Unchecked
CHEMBL612545
 IC50 6.1 6.1 791.0 1
MV4-11
CHEMBL613835
 IC50 5.94 5.94 1138.0 1
HD-MB03
CHEMBL5441366
 IC50 5.91 5.91 1244.0 1
D283 Med
CHEMBL614476
 IC50 5.53 5.53 2934.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 100.0 hr Homo sapiens
T1/2 3.2 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 IC50 = 6.0 nM 8.22 Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay 36898329
Bromodomain-containing protein 2 IC50 = 9.0 nM 8.05 Inhibition of BRD2 BD2 (unknown origin) by TR-FRET assay 36898329
Bromodomain-containing protein 2 IC50 = 32.0 nM 7.5 Inhibition of BRD2 BD1 (unknown origin) by TR-FRET assay 36898329
Bromodomain-containing protein 4 IC50 = 34.0 nM 7.47 Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay 36898329
MOLM-13 IC50 = 200.0 nM 6.7 Antiproliferative activity against human MOLM-13 cells assessed as inhibition of... 36898329
Unchecked IC50 = 791.0 nM 6.1 Antiproliferative activity against human NALM-16 cells assessed as inhibition of... 36898329
MV4-11 IC50 = 1138.0 nM 5.94 Antiproliferative activity against human MV4-11 cells assessed as inhibition of ... 36898329
HD-MB03 IC50 = 1244.0 nM 5.91 Antiproliferative activity against human HD-MB03 cells assessed as inhibition of... 36898329
D283 Med IC50 = 2934.0 nM 5.53 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 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