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Compound Detail

CHEMBL256003

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O=C(NO)c1cnc(N2CCC(NS(=O)(=O)c3ccc4ccccc4c3)CC2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL256003
Phase Preclinical
Structure Type MOL
InChI Key XTVZHOVBRQIKLP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

432.5
MW (Da)
2.36
ALogP
7
HBA
3
HBD
111.6
PSA (Ų)
0.42
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 C19H20N4O4S2
MW 432.53
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.77

Activity Summary

IC50 1 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.3 7.3 50.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 50.0 nM 7.3 Inhibition of HDAC 18247554

Literature References

PubMed DOI Target Context # Activities
18247554 10.1021/jm7011408 Unchecked 1
18247554 10.1021/jm7011408 MCF7 1

Data from ChEMBL 36 via Core Engine