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Compound Detail

CHEMBL469134

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O=C(CCCCc1cc(C(=O)NO)no1)Nc1nc(-c2ccccc2)cs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL469134
Phase Preclinical
Structure Type MOL
InChI Key VETFNWHZDHZTFS-UHFFFAOYSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

386.4
MW (Da)
3.27
ALogP
7
HBA
3
HBD
117.3
PSA (Ų)
0.31
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18N4O4S
MW 386.43
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.79

Activity Summary

IC50 10 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 3
CHEMBL1829
 IC50 7.52 7.52 30.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 7.17 7.17 68.0 1
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 6.59 6.59 254.0 1
Histone deacetylase 1
CHEMBL325
 IC50 6.52 6.52 303.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 6.37 6.37 430.0 1
HuP-T3
CHEMBL1075477
 IC50 6.0 6.0 1000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.0 5.7 1000.0 2
BXPC-3
CHEMBL614530
 IC50 5.52 5.52 3000.0 1
MIA PaCa-2
CHEMBL614725
 IC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 3 IC50 = 30.0 nM 7.52 Inhibition of human recombinant HDAC3 19419863
Histone deacetylase 6 IC50 = 68.0 nM 7.17 Inhibition of human recombinant HDAC6 19419863
Polyamine deacetylase HDAC10 IC50 = 254.0 nM 6.59 Inhibition of human recombinant HDAC10 19419863
Histone deacetylase 1 IC50 = 303.0 nM 6.52 Inhibition of human recombinant HDAC1 19419863
Histone deacetylase 2 IC50 = 430.0 nM 6.37 Inhibition of human recombinant HDAC2 19419863
HuP-T3 IC50 = 1000.0 nM 6.0 Antiproliferative activity against human HUPT3 cells by MTT assay 19419863
NON-PROTEIN TARGET IC50 = 1000.0 nM 6.0 Antiproliferative activity against human SU-8686 cells by MTT assay 19419863
BXPC-3 IC50 = 3000.0 nM 5.52 Antiproliferative activity against human BxPC3 cells by MTT assay 19419863
MIA PaCa-2 IC50 = 4000.0 nM 5.4 Antiproliferative activity against human MIAPaCa2 cells by MTT assay 19419863
NON-PROTEIN TARGET IC50 = 4000.0 nM 5.4 Antiproliferative activity against human Panc 04.03 cells by MTT assay 19419863

Literature References

PubMed DOI Target Context # Activities
19419863 10.1016/j.bmcl.2009.04.058 NON-PROTEIN TARGET 2
19419863 10.1016/j.bmcl.2009.04.058 Histone deacetylase 1 1
19419863 10.1016/j.bmcl.2009.04.058 Histone deacetylase 3 1
19419863 10.1016/j.bmcl.2009.04.058 Histone deacetylase 6 1
19419863 10.1016/j.bmcl.2009.04.058 Histone deacetylase 2 1
19419863 10.1016/j.bmcl.2009.04.058 Polyamine deacetylase HDAC10 1
19419863 10.1016/j.bmcl.2009.04.058 BXPC-3 1
19419863 10.1016/j.bmcl.2009.04.058 HuP-T3 1
19419863 10.1016/j.bmcl.2009.04.058 MIA PaCa-2 1

Data from ChEMBL 36 via Core Engine