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Compound Detail

CHEMBL3770112

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CC(=O)c1cc(-c2ccccc2CO)c2ccccn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3770112
Phase Preclinical
Structure Type MOL
InChI Key ILGINCARRNUCRR-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

265.3
MW (Da)
3.30
ALogP
3
HBA
1
HBD
41.7
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15NO2
MW 265.31
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.44

Activity Summary

IC50 8 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain adjacent to zinc finger domain protein 2B
CHEMBL1741220
 IC50 6.0 6.0 1000.0 2
Bromodomain adjacent to zinc finger domain protein 2A
CHEMBL3108642
 IC50 5.75 5.75 1800.0 2
Bromodomain-containing protein 9
CHEMBL3108640
 IC50 4.62 4.62 23700.0 2
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 4.41 4.41 38900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain adjacent to zinc finger domain protein 2B IC50 = 1000.0 nM 6.0 Inhibition of recombinant His6-TEV fused human BAZ2B expressed in Escherichia co... 25799074
Bromodomain adjacent to zinc finger domain protein 2B IC50 = 1000.0 nM 6.0 Displacement of biotinylated peptide from recombinant His6-TEV fused human BAZ2B... 25799074
Bromodomain adjacent to zinc finger domain protein 2A IC50 = 1800.0 nM 5.75 Inhibition of recombinant His6-TEV fused human BAZ2A expressed in Escherichia co... 25799074
Bromodomain adjacent to zinc finger domain protein 2A IC50 = 1800.0 nM 5.75 Displacement of biotinylated peptide from recombinant His6-TEV fused human BAZ2A... 25799074
Bromodomain-containing protein 9 IC50 = 23700.0 nM 4.62 Inhibition of BRD9 (unknown origin) incubated for 30 mins in presence of biotiny... 25799074
Bromodomain-containing protein 9 IC50 = 23700.0 nM 4.62 Displacement of biotinylated peptide from BRD9 bromodomain 1 (unknown origin) in... 25799074
Bromodomain-containing protein 4 IC50 = 38900.0 nM 4.41 Inhibition of BRD4 bromodomain 1 (unknown origin) incubated for 30 mins in prese... 25799074
Bromodomain-containing protein 4 IC50 = 38900.0 nM 4.41 Displacement of biotinylated peptide from BRD4 bromodomain 1 (unknown origin) in... 25799074

Literature References

PubMed DOI Target Context # Activities
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 4 2
25799074 10.1021/acs.jmedchem.5b00209 Bromodomain-containing protein 9 2

Data from ChEMBL 36 via Core Engine