Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3913135

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(C)(C)c1cnc(CSc2cnc(NC(=O)CCCCCCC(=O)NO)s2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3913135
Phase Preclinical
Structure Type MOL
InChI Key YPFLDICVRQBYQM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

440.6
MW (Da)
4.51
ALogP
8
HBA
3
HBD
117.3
PSA (Ų)
0.20
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H28N4O4S2
MW 440.59
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.16

Activity Summary

IC50 1 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase
CHEMBL2093865
 IC50 7.0 7.0 100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase IC50 = 100.0 nM 7.0 Inhibition of HDAC in human HeLa nuclear extract using Fluor de Lys as substrate... -

Data from ChEMBL 36 via Core Engine