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Compound Detail

CHEMBL3770199

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

Basic Information

ChEMBL ID CHEMBL3770199
Phase Preclinical
Structure Type MOL
InChI Key YNASUOAGWKASOK-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

442.5
MW (Da)
4.24
ALogP
6
HBA
1
HBD
94.0
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26N2O5S
MW 442.54
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.06

Activity Summary

IC50 6 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain adjacent to zinc finger domain protein 2A
CHEMBL3108642
 IC50 6.8 6.8 160.0 2
Bromodomain adjacent to zinc finger domain protein 2B
CHEMBL1741220
 IC50 6.17 6.17 670.0 2
Bromodomain-containing protein 9
CHEMBL3108640
 IC50 5.85 5.85 1400.0 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 = 160.0 nM 6.8 Inhibition of recombinant His6-TEV fused human BAZ2A expressed in Escherichia co... 25799074
Bromodomain adjacent to zinc finger domain protein 2A IC50 = 160.0 nM 6.8 Displacement of biotinylated peptide from recombinant His6-TEV fused human BAZ2A... 25799074
Bromodomain adjacent to zinc finger domain protein 2B IC50 = 670.0 nM 6.17 Inhibition of recombinant His6-TEV fused human BAZ2B expressed in Escherichia co... 25799074
Bromodomain adjacent to zinc finger domain protein 2B IC50 = 670.0 nM 6.17 Displacement of biotinylated peptide from recombinant His6-TEV fused human BAZ2B... 25799074
Bromodomain-containing protein 9 IC50 = 1400.0 nM 5.85 Inhibition of BRD9 (unknown origin) incubated for 30 mins in presence of biotiny... 25799074
Bromodomain-containing protein 9 IC50 = 1400.0 nM 5.85 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