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Compound Detail

CHEMBL3126831

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CSCC[C@@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@@H](C(C)C)[C@H](O)CC(=O)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3126831
Phase Preclinical
Structure Type MOL
InChI Key ZRJPMGCEOCZSQC-CVNUGIMDSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

533.7
MW (Da)
1.26
ALogP
9
HBA
4
HBD
133.8
PSA (Ų)
0.24
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H35N3O6S3
MW 533.74
Aromatic Rings 0
Heavy Atoms 34
NP-Likeness 2.07

Activity Summary

IC50 1 meas. best 6.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 6.47 6.47 336.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 336.6 nM 6.47 Inhibition of human HDAC1 expressed in human 293T cells using Ac-KGLGK(Ac)-MCA a... 24589486

Literature References

PubMed DOI Target Context # Activities
24589486 10.1016/j.ejmech.2014.02.044 NON-PROTEIN TARGET 14
24589486 10.1016/j.ejmech.2014.02.044 MDA-MB-231 1
24589486 10.1016/j.ejmech.2014.02.044 Histone deacetylase 1 1
24589486 10.1016/j.ejmech.2014.02.044 DU-145 1
24589486 10.1016/j.ejmech.2014.02.044 SF-295 1
24589486 10.1016/j.ejmech.2014.02.044 KM12 1
24589486 10.1016/j.ejmech.2014.02.044 NCI-H23 1
24589486 10.1016/j.ejmech.2014.02.044 PC-3 1
24589486 10.1016/j.ejmech.2014.02.044 HCC 2998 1
24589486 10.1016/j.ejmech.2014.02.044 NCI-H226 1
24589486 10.1016/j.ejmech.2014.02.044 SK-OV-3 1
24589486 10.1016/j.ejmech.2014.02.044 MCF7 1
24589486 10.1016/j.ejmech.2014.02.044 LOX IMVI 1
24589486 10.1016/j.ejmech.2014.02.044 SF-539 1
24589486 10.1016/j.ejmech.2014.02.044 NCI-H460 1
24589486 10.1016/j.ejmech.2014.02.044 OVCAR-3 1
24589486 10.1016/j.ejmech.2014.02.044 OVCAR-8 1
24589486 10.1016/j.ejmech.2014.02.044 St-4 1
24589486 10.1016/j.ejmech.2014.02.044 ACHN 1
24589486 10.1016/j.ejmech.2014.02.044 Histone deacetylase 6 1

Data from ChEMBL 36 via Core Engine