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Compound Detail

CHEMBL270972

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CN(C)c1ccc(C(=O)NCc2ccc(CNC(=O)CS)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL270972
Phase Preclinical
Structure Type MOL
InChI Key RERGDKNXQPKVIR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

357.5
MW (Da)
2.23
ALogP
4
HBA
3
HBD
61.4
PSA (Ų)
0.67
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 C19H23N3O2S
MW 357.48
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.17

Activity Summary

IC50 1 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.7 6.7 200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 200.0 nM 6.7 Inhibition of HDAC 18247554

Literature References

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

Data from ChEMBL 36 via Core Engine