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Compound Detail

CHEMBL270887

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O=C(Cc1ccc(-c2csc(NC(=O)Cc3ccccc3)n2)s1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL270887
Phase Preclinical
Structure Type MOL
InChI Key HUJWYILIOQITFG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

373.5
MW (Da)
3.10
ALogP
6
HBA
3
HBD
91.3
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15N3O3S2
MW 373.46
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.83

Activity Summary

IC50 1 meas. best 7.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 8
CHEMBL3192
 IC50 7.39 7.39 41.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 8 IC50 = 41.0 nM 7.39 Inhibition of HDAC8 18247554

Literature References

PubMed DOI Target Context # Activities
18247554 10.1021/jm7011408 Histone deacetylase 1 1
18247554 10.1021/jm7011408 Histone deacetylase 8 1

Data from ChEMBL 36 via Core Engine