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Compound Detail

CHEMBL511212

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

Basic Information

ChEMBL ID CHEMBL511212
Phase Preclinical
Structure Type MOL
InChI Key BDTAPZUZFJRPNM-UHFFFAOYSA-N

Known Names

WR301839
5
Targets
27
Activities
1
Assay Types
0
PK Parameters
7
Publications
1
Known Names

Molecular Properties

347.4
MW (Da)
3.59
ALogP
5
HBA
3
HBD
91.3
PSA (Ų)
0.37
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H21N3O3S
MW 347.44
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.30

Activity Summary

IC50 27 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 8.52 8.52 3.0 1
Histone deacetylase 1
CHEMBL325
 IC50 8.52 8.52 3.0 1
Plasmodium falciparum
CHEMBL364
 IC50 8.22 7.9919 6.0 16
Histone deacetylase
CHEMBL2093865
 IC50 8.18 8.0 6.6 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.0 6.5529 100.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 3.0 nM 8.52 Inhibition of human recombinant HDAC6 19419863
Histone deacetylase 1 IC50 = 3.0 nM 8.52 Inhibition of human recombinant HDAC1 19419863
Plasmodium falciparum IC50 = 6.0 nM 8.22 Antimalarial activity against chloroquine-resistant Plasmodium falciparum FCB1 a... 19223622
Plasmodium falciparum IC50 = 6.0 nM 8.22 Antimalarial activity against sPlasmodium falciparum VS/1 assessed as parasite g... 19223622
Plasmodium falciparum IC50 = 6.0 nM 8.22 Antimalarial activity against Plasmodium falciparum Dd2 assessed as parasite gro... 19223622
Plasmodium falciparum IC50 = 6.0 nM 8.22 Antiparasitic activity against chloroquine-resistant/verapamil-sensitive Plasmod... -
Histone deacetylase IC50 = 6.6 nM 8.18 Inhibition of human HDAC in HeLa cells by fluorescent activity assay 19223622
Plasmodium falciparum IC50 = 7.0 nM 8.15 Antimalarial activity against Plasmodium falciparum HB3 assessed as parasite gro... 19223622
Plasmodium falciparum IC50 = 8.0 nM 8.1 Antimalarial activity against Plasmodium falciparum 7G8 assessed as parasite gro... 19223622
Plasmodium falciparum IC50 = 8.0 nM 8.1 Antiparasitic activity against chloroquine-resistant/verapamil-insensitive Plasm... -
Plasmodium falciparum IC50 = 8.8 nM 8.06 Antimalarial activity against drug-resistant Plasmodium falciparum TM90C2A 18644969
Plasmodium falciparum IC50 = 11.8 nM 7.93 Antimalarial activity against drug-resistant Plasmodium falciparum D6 infected i... 18644969
Plasmodium falciparum IC50 = 12.0 nM 7.92 Antiparasitic activity against chloroquine-resistant/verapamil-sensitive Plasmod... -
Plasmodium falciparum IC50 = 12.0 nM 7.92 Antimalarial activity against Plasmodium falciparum FCR3 assessed as parasite gr... 19223622
Plasmodium falciparum IC50 = 13.4 nM 7.87 Antimalarial activity against drug-resistant Plasmodium falciparum W2 18644969
Plasmodium falciparum IC50 = 15.0 nM 7.82 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 as... 19223622
Histone deacetylase IC50 = 15.0 nM 7.82 Inhibition of HDAC (unknown origin) using Fluor-Lys as substrate -
Plasmodium falciparum IC50 = 15.0 nM 7.82 Antiparasitic activity against chloroquine-sensitive Plasmodium falciparum 3D7 -
Plasmodium falciparum IC50 = 16.7 nM 7.78 Antimalarial activity against drug-resistant Plasmodium falciparum TM91C235 18644969
Plasmodium falciparum IC50 = 30.0 nM 7.52 Inhibition of HDAC in Plasmodium falciparum 3D7 by fluorescent activity assay 19223622

Literature References

PubMed DOI Target Context # Activities
19223622 10.1128/aac.00729-08 Plasmodium falciparum 8
18644969 10.1128/aac.00439-08 Plasmodium falciparum 4
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
19223622 10.1128/aac.00729-08 Unchecked 1
19223622 10.1128/aac.00729-08 Histone deacetylase 1

Data from ChEMBL 36 via Core Engine