Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5401253

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCc1ccccc1)c1nnc(C)n1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5401253
Phase Preclinical
Structure Type MOL
InChI Key RGNILOZPZGAEOE-NRFANRHFSA-N
7
Targets
9
Activities
1
Assay Types
2
PK Parameters
9
Publications
0
Known Names

Molecular Properties

490.0
MW (Da)
5.51
ALogP
6
HBA
1
HBD
72.2
PSA (Ų)
0.40
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H24ClN5OS
MW 490.03
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.28

Activity Summary

IC50 9 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 2
CHEMBL1293289
 IC50 9.7 8.69 0.2 2
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 9.52 7.83 0.3 2
MOLM-13
CHEMBL3706572
 IC50 6.42 6.42 385.0 1
Unchecked
CHEMBL612545
 IC50 6.34 6.34 452.0 1
D283 Med
CHEMBL614476
 IC50 6.24 6.24 576.0 1
HD-MB03
CHEMBL5441366
 IC50 6.21 6.21 619.0 1
MV4-11
CHEMBL613835
 IC50 6.14 6.14 729.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 100.0 hr Homo sapiens
T1/2 0.5 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 2 IC50 = 0.2 nM 9.7 Inhibition of BRD2 BD2 (unknown origin) by TR-FRET assay 36898329
Bromodomain-containing protein 4 IC50 = 0.3 nM 9.52 Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay 36898329
Bromodomain-containing protein 2 IC50 = 21.0 nM 7.68 Inhibition of BRD2 BD1 (unknown origin) by TR-FRET assay 36898329
MOLM-13 IC50 = 385.0 nM 6.42 Antiproliferative activity against human MOLM-13 cells assessed as inhibition of... 36898329
Unchecked IC50 = 452.0 nM 6.34 Antiproliferative activity against human NALM-16 cells assessed as inhibition of... 36898329
D283 Med IC50 = 576.0 nM 6.24 Antiproliferative activity against human D283 Med cells assessed as inhibition o... 36898329
HD-MB03 IC50 = 619.0 nM 6.21 Antiproliferative activity against human HD-MB03 cells assessed as inhibition of... 36898329
Bromodomain-containing protein 4 IC50 = 725.0 nM 6.14 Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay 36898329
MV4-11 IC50 = 729.0 nM 6.14 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