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Compound Detail

CHEMBL1630846

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O=C(CCCCCC(=O)Nc1cccc2cccnc12)NS
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1630846
Phase Preclinical
Structure Type MOL
InChI Key HWSBOLCZWNNRGV-UHFFFAOYSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

317.4
MW (Da)
3.08
ALogP
4
HBA
3
HBD
71.1
PSA (Ų)
0.54
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H19N3O2S
MW 317.41
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.08

Activity Summary

IC50 9 meas. best 7.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase
CHEMBL2093865
 IC50 7.36 7.36 44.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.34 5.14 4555.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase IC50 = 44.0 nM 7.36 Inhibition of human HDAC in HeLa cells by fluorescent activity assay 19223622
Plasmodium falciparum IC50 = 4555.0 nM 5.34 Inhibition of HDAC in Plasmodium falciparum 3D7 by fluorescent activity assay 19223622
Plasmodium falciparum IC50 = 5550.0 nM 5.26 Antimalarial activity against Plasmodium falciparum 7G8 assessed as parasite gro... 19223622
Plasmodium falciparum IC50 = 6780.0 nM 5.17 Antimalarial activity against chloroquine-resistant Plasmodium falciparum FCB1 a... 19223622
Plasmodium falciparum IC50 = 6750.0 nM 5.17 Antimalarial activity against Plasmodium falciparum FCR3 assessed as parasite gr... 19223622
Plasmodium falciparum IC50 = 7550.0 nM 5.12 Antimalarial activity against Plasmodium falciparum Dd2 assessed as parasite gro... 19223622
Plasmodium falciparum IC50 = 8990.0 nM 5.05 Antimalarial activity against Plasmodium falciparum HB3 assessed as parasite gro... 19223622
Plasmodium falciparum IC50 = 9750.0 nM 5.01 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 as... 19223622
Plasmodium falciparum IC50 = 9910.0 nM 5.0 Antimalarial activity against sPlasmodium falciparum VS/1 assessed as parasite g... 19223622

Literature References

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

Data from ChEMBL 36 via Core Engine