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Compound Detail

CHEMBL3126833

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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 CHEMBL3126833
Phase Preclinical
Structure Type MOL
InChI Key ZRJPMGCEOCZSQC-WMURJLHSSA-N
4
Targets
5
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 5 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 9.7 9.31 0.2 2
Histone deacetylase 6
CHEMBL1865
 IC50 6.11 6.11 780.0 1
Histone deacetylase 6
CHEMBL2878
 IC50 5.7 5.7 1975.0 1
Histone deacetylase 4
CHEMBL3524
 IC50 4.42 4.42 38040.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 0.2 nM 9.7 Inhibition of human recombinant HDAC1 after 1 hr by luminescence assay 23997923
Histone deacetylase 1 IC50 = 1.2 nM 8.92 Inhibition of human HDAC1 expressed in human 293T cells using Ac-KGLGK(Ac)-MCA a... 24589486
Histone deacetylase 6 IC50 = 780.0 nM 6.11 Inhibition of human recombinant HDAC6 after 1 hr by luminescence assay 23997923
Histone deacetylase 6 IC50 = 1975.0 nM 5.7 Inhibition of mouse HDAC6 expressed in human 293T cells using Ac-KGLGK(Ac)-MCA a... 24589486
Histone deacetylase 4 IC50 = 38040.0 nM 4.42 Inhibition of human recombinant HDAC4 after 1 hr by luminescence assay 23997923

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 Histone deacetylase 1 2
23997923 10.1039/c2md20024d Unchecked 2
24589486 10.1016/j.ejmech.2014.02.044 U-251 1
24589486 10.1016/j.ejmech.2014.02.044 NCI-H522 1
24589486 10.1016/j.ejmech.2014.02.044 KM12 1
24589486 10.1016/j.ejmech.2014.02.044 SK-OV-3 1
24589486 10.1016/j.ejmech.2014.02.044 DU-145 1
24589486 10.1016/j.ejmech.2014.02.044 NCI-H460 1
24589486 10.1016/j.ejmech.2014.02.044 MDA-MB-231 1
24589486 10.1016/j.ejmech.2014.02.044 SF-268 1
24589486 10.1016/j.ejmech.2014.02.044 MCF7 1
24589486 10.1016/j.ejmech.2014.02.044 Unchecked 1
24589486 10.1016/j.ejmech.2014.02.044 OVCAR-3 1
24589486 10.1016/j.ejmech.2014.02.044 Histone deacetylase 6 1
24589486 10.1016/j.ejmech.2014.02.044 SF-295 1
24589486 10.1016/j.ejmech.2014.02.044 ACHN 1
24589486 10.1016/j.ejmech.2014.02.044 SNB-75 1
24589486 10.1016/j.ejmech.2014.02.044 PC-3 1
24589486 10.1016/j.ejmech.2014.02.044 St-4 1

Data from ChEMBL 36 via Core Engine