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Compound Detail

CHEMBL3770277

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CC(=O)c1cc(-c2ccccc2S(C)(=O)=O)c2cc(Oc3ccccc3)ccn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3770277
Phase Preclinical
Structure Type MOL
InChI Key DNOOBVIUDXIJGO-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

405.5
MW (Da)
5.00
ALogP
5
HBA
0
HBD
64.8
PSA (Ų)
0.44
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H19NO4S
MW 405.48
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.77

Activity Summary

IC50 6 meas. best 6.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain adjacent to zinc finger domain protein 2A
CHEMBL3108642
 IC50 6.26 6.26 550.0 2
Bromodomain adjacent to zinc finger domain protein 2B
CHEMBL1741220
 IC50 6.08 6.08 840.0 2
Bromodomain-containing protein 9
CHEMBL3108640
 IC50 4.7 4.7 19900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain adjacent to zinc finger domain protein 2A IC50 = 550.0 nM 6.26 Inhibition of recombinant His6-TEV fused human BAZ2A expressed in Escherichia co... 25799074
Bromodomain adjacent to zinc finger domain protein 2A IC50 = 550.0 nM 6.26 Displacement of biotinylated peptide from recombinant His6-TEV fused human BAZ2A... 25799074
Bromodomain adjacent to zinc finger domain protein 2B IC50 = 840.0 nM 6.08 Inhibition of recombinant His6-TEV fused human BAZ2B expressed in Escherichia co... 25799074
Bromodomain adjacent to zinc finger domain protein 2B IC50 = 840.0 nM 6.08 Displacement of biotinylated peptide from recombinant His6-TEV fused human BAZ2B... 25799074
Bromodomain-containing protein 9 IC50 = 19900.0 nM 4.7 Inhibition of BRD9 (unknown origin) incubated for 30 mins in presence of biotiny... 25799074
Bromodomain-containing protein 9 IC50 = 19900.0 nM 4.7 Displacement of biotinylated peptide from BRD9 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