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Compound Detail

CHEMBL4083054

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O=C(/C=C/c1cccc(S(=O)(=O)NCCc2cccc3[nH]ccc23)c1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4083054
Phase Preclinical
Structure Type MOL
InChI Key BSAOWHLARPCSJH-BQYQJAHWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

385.4
MW (Da)
2.21
ALogP
4
HBA
4
HBD
111.3
PSA (Ų)
0.28
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19N3O4S
MW 385.45
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.76

Activity Summary

IC50 1 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.52 7.52 30.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 30.45 nM 7.52 Inhibition of HDAC in human HeLa cell nuclear extract using Ac-Lys(Ac)-pNA as su... 28395150

Literature References

PubMed DOI Target Context # Activities
28395150 10.1016/j.ejmech.2017.03.079 PC-3 1
28395150 10.1016/j.ejmech.2017.03.079 A549 1
28395150 10.1016/j.ejmech.2017.03.079 Unchecked 1
28395150 10.1016/j.ejmech.2017.03.079 MDA-MB-231 1
28395150 10.1016/j.ejmech.2017.03.079 ASPC1 1

Data from ChEMBL 36 via Core Engine