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Compound Detail

CHEMBL511432

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Nc1cccc(-c2csc(NC(=O)CCCCc3cc(C(=O)NO)no3)n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL511432
Phase Preclinical
Structure Type MOL
InChI Key VEZHOKIXUARAOE-UHFFFAOYSA-N

Known Names

WR301858
10
Targets
14
Activities
1
Assay Types
0
PK Parameters
10
Publications
1
Known Names

Molecular Properties

401.4
MW (Da)
2.85
ALogP
8
HBA
4
HBD
143.4
PSA (Ų)
0.20
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 C18H19N5O4S
MW 401.45
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.77

Activity Summary

IC50 14 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 3
CHEMBL1829
 IC50 7.6 7.6 25.0 1
Plasmodium falciparum
CHEMBL364
 IC50 7.23 7.075 58.5 4
Histone deacetylase 6
CHEMBL1865
 IC50 7.09 7.09 82.0 1
Histone deacetylase 1
CHEMBL325
 IC50 6.86 6.86 139.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 6.79 6.79 164.0 1
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 6.6 6.6 250.0 1
MIA PaCa-2
CHEMBL614725
 IC50 5.05 5.05 9000.0 1
BXPC-3
CHEMBL614530
 IC50 4.98 4.98 10500.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.84 4.83 14400.0 2
HuP-T3
CHEMBL1075477
 IC50 4.55 4.55 28400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 3 IC50 = 25.0 nM 7.6 Inhibition of human recombinant HDAC3 19419863
Plasmodium falciparum IC50 = 58.5 nM 7.23 Antimalarial activity against drug-resistant Plasmodium falciparum D6 infected i... 18644969
Plasmodium falciparum IC50 = 72.1 nM 7.14 Antimalarial activity against drug-resistant Plasmodium falciparum W2 18644969
Plasmodium falciparum IC50 = 79.7 nM 7.1 Antimalarial activity against drug-resistant Plasmodium falciparum TM90C2A 18644969
Histone deacetylase 6 IC50 = 82.0 nM 7.09 Inhibition of human recombinant HDAC6 19419863
Histone deacetylase 1 IC50 = 139.0 nM 6.86 Inhibition of human recombinant HDAC1 19419863
Plasmodium falciparum IC50 = 149.6 nM 6.83 Antimalarial activity against drug-resistant Plasmodium falciparum TM91C235 18644969
Histone deacetylase 2 IC50 = 164.0 nM 6.79 Inhibition of human recombinant HDAC2 19419863
Polyamine deacetylase HDAC10 IC50 = 250.0 nM 6.6 Inhibition of human recombinant HDAC10 19419863
MIA PaCa-2 IC50 = 9000.0 nM 5.05 Antiproliferative activity against human MIAPaCa2 cells by MTT assay 19419863
BXPC-3 IC50 = 10500.0 nM 4.98 Antiproliferative activity against human BxPC3 cells by MTT assay 19419863
NON-PROTEIN TARGET IC50 = 14400.0 nM 4.84 Antiproliferative activity against human Panc 04.03 cells by MTT assay 19419863
NON-PROTEIN TARGET IC50 = 15000.0 nM 4.82 Antiproliferative activity against human SU-8686 cells by MTT assay 19419863
HuP-T3 IC50 = 28400.0 nM 4.55 Antiproliferative activity against human HUPT3 cells by MTT assay 19419863

Literature References

PubMed DOI Target Context # Activities
18644969 10.1128/aac.00439-08 Plasmodium falciparum 4
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