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Compound Detail

CHEMBL1630844

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Cl.Nc1cccc(-c2csc(NC(=O)CCCCCCC(=O)NO)n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1630844
Phase Preclinical
Structure Type MOL
InChI Key UUEJBZHVPJHUTE-UHFFFAOYSA-N
Parent Compound CHEMBL468935
Active Moiety CHEMBL468935
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

362.5
MW (Da)
3.18
ALogP
6
HBA
4
HBD
117.3
PSA (Ų)
0.24
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 C17H23ClN4O3S
MW 398.92
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.30

Activity Summary

IC50 9 meas. best 8.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase
CHEMBL2093865
 IC50 8.12 8.12 7.6 1
Plasmodium falciparum
CHEMBL364
 IC50 8.0 7.695 10.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase IC50 = 7.6 nM 8.12 Inhibition of human HDAC in HeLa cells by fluorescent activity assay 19223622
Plasmodium falciparum IC50 = 10.0 nM 8.0 Antimalarial activity against Plasmodium falciparum 7G8 assessed as parasite gro... 19223622
Plasmodium falciparum IC50 = 12.0 nM 7.92 Antimalarial activity against Plasmodium falciparum Dd2 assessed as parasite gro... 19223622
Plasmodium falciparum IC50 = 15.0 nM 7.82 Antimalarial activity against chloroquine-resistant Plasmodium falciparum FCB1 a... 19223622
Plasmodium falciparum IC50 = 20.0 nM 7.7 Antimalarial activity against Plasmodium falciparum HB3 assessed as parasite gro... 19223622
Plasmodium falciparum IC50 = 22.0 nM 7.66 Antimalarial activity against Plasmodium falciparum FCR3 assessed as parasite gr... 19223622
Plasmodium falciparum IC50 = 23.0 nM 7.64 Antimalarial activity against sPlasmodium falciparum VS/1 assessed as parasite g... 19223622
Plasmodium falciparum IC50 = 30.0 nM 7.52 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 as... 19223622
Plasmodium falciparum IC50 = 50.0 nM 7.3 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
19223622 10.1128/aac.00729-08 Unchecked 1
19223622 10.1128/aac.00729-08 Histone deacetylase 1

Data from ChEMBL 36 via Core Engine