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Compound Detail

CHEMBL1950956

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CC(=O)c1cc(-c2ccccn2)c2ccccn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1950956
Phase Preclinical
Structure Type MOL
InChI Key WOSGOHDUUBVSBO-UHFFFAOYSA-N
6
Targets
15
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

236.3
MW (Da)
3.20
ALogP
3
HBA
0
HBD
34.4
PSA (Ų)
0.64
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H12N2O
MW 236.27
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -1.24

Activity Summary

IC50 15 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain adjacent to zinc finger domain protein 2A
CHEMBL3108642
 IC50 5.82 5.82 1500.0 2
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 5.7 5.4667 2000.0 3
Bromodomain-containing protein 2
CHEMBL1293289
 IC50 5.7 5.4333 2000.0 3
Bromodomain-containing protein 3
CHEMBL1795186
 IC50 5.6 5.4667 2500.0 3
Bromodomain adjacent to zinc finger domain protein 2B
CHEMBL1741220
 IC50 5.16 5.16 7000.0 2
PBMC
CHEMBL613107
 IC50 4.9 4.875 12589.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain adjacent to zinc finger domain protein 2A IC50 = 1500.0 nM 5.82 Inhibition of recombinant His6-TEV fused human BAZ2A expressed in Escherichia co... 25799074
Bromodomain adjacent to zinc finger domain protein 2A IC50 = 1500.0 nM 5.82 Displacement of biotinylated peptide from recombinant His6-TEV fused human BAZ2A... 25799074
Bromodomain-containing protein 2 IC50 = 2000.0 nM 5.7 Inhibition of His-6 tagged BRD2-RD12 interaction precoupled with biotinylated te... 22136404
Bromodomain-containing protein 4 IC50 = 2000.0 nM 5.7 Inhibition of His-6 tagged BRD4-RD12 interaction precoupled with biotinylated te... 22136404
Bromodomain-containing protein 2 IC50 = 2000.0 nM 5.7 Displacement of biotinylated tetra-acetylated histone H4 (1 to 21) peptide from ... 25799074
Bromodomain-containing protein 4 IC50 = 2000.0 nM 5.7 Displacement of biotinylated tetra-acetylated histone H4 (1 to 21) peptide from ... 25799074
Bromodomain-containing protein 3 IC50 = 2500.0 nM 5.6 Inhibition of His-6 tagged BRD3-RD12 interaction precoupled with biotinylated te... 22136404
Bromodomain-containing protein 3 IC50 = 2500.0 nM 5.6 Displacement of biotinylated tetra-acetylated histone H4 (1 to 21) peptide from ... 25799074
Bromodomain-containing protein 3 IC50 = 6300.0 nM 5.2 Inhibition of His-6 tagged BRD3 expressed in Escherichia coli after 60 mins by f... 22136404
Bromodomain adjacent to zinc finger domain protein 2B IC50 = 7000.0 nM 5.16 Inhibition of recombinant His6-TEV fused human BAZ2B expressed in Escherichia co... 25799074
Bromodomain adjacent to zinc finger domain protein 2B IC50 = 7000.0 nM 5.16 Displacement of biotinylated peptide from recombinant His6-TEV fused human BAZ2B... 25799074
Bromodomain-containing protein 4 IC50 = 10000.0 nM 5.0 Inhibition of His-6 tagged BRD4 expressed in Escherichia coli after 60 mins by f... 22136404
Bromodomain-containing protein 2 IC50 = 12600.0 nM 4.9 Inhibition of His-6 tagged BRD2 expressed in Escherichia coli after 60 mins by f... 22136404
PBMC IC50 = 12589.25 nM 4.9 Antiinflammatory activity in human PBMC assessed as inhibition of LPS-stimulated... 22136404
PBMC IC50 = 14000.0 nM 4.85 Antiinflammatory activity in human PBMC assessed as inhibition of LPS-stimulated... 22136404

Literature References

PubMed DOI Target Context # Activities
22136404 10.1021/jm201320w Bromodomain-containing protein 2 2
22136404 10.1021/jm201320w Bromodomain-containing protein 3 2
22136404 10.1021/jm201320w Bromodomain-containing protein 4 2
22136404 10.1021/jm201320w PBMC 2
25799074 10.1021/acs.jmedchem.5b00209 Bromodomain adjacent to zinc finger domain protein 2A 2
25799074 10.1021/acs.jmedchem.5b00209 Bromodomain adjacent to zinc finger domain protein 2B 2
25799074 10.1021/acs.jmedchem.5b00209 Bromodomain-containing protein 2 1
25799074 10.1021/acs.jmedchem.5b00209 Bromodomain-containing protein 3 1
25799074 10.1021/acs.jmedchem.5b00209 Bromodomain-containing protein 4 1

Data from ChEMBL 36 via Core Engine