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

CHEMBL4434656

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
COc1ccc(CC(=O)N[C@@H](Cc2cscn2)C(=O)Nc2ccc(C(=O)NO)cc2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4434656
Phase Preclinical
Structure Type MOL
InChI Key MFTNXGQBTCUALX-SFHVURJKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

484.5
MW (Da)
2.19
ALogP
8
HBA
4
HBD
138.9
PSA (Ų)
0.26
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24N4O6S
MW 484.53
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.14

Activity Summary

IC50 1 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 8.3 8.3 5.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 5.0 nM 8.3 Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expresse... 31710483

Literature References

PubMed DOI Target Context # Activities
31710483 10.1021/acs.jmedchem.9b01194 Unchecked 3
31710483 10.1021/acs.jmedchem.9b01194 ADMET 2
31710483 10.1021/acs.jmedchem.9b01194 Histone deacetylase 6 1
31710483 10.1021/acs.jmedchem.9b01194 697 1

Data from ChEMBL 36 via Core Engine