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Compound Detail

CHEMBL2333010

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CN(C)c1ccc(/C=C2\SC(=S)N(CCCCNc3ccnc4cc(Cl)ccc34)C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2333010
Phase Preclinical
Structure Type MOL
InChI Key YGUHGXAOFXMAAL-HAHDFKILSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

497.1
MW (Da)
6.05
ALogP
6
HBA
1
HBD
48.5
PSA (Ų)
0.23
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25ClN4OS2
MW 497.09
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.87

Activity Summary

IC50 2 meas. best 7.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.51 7.385 31.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 31.0 nM 7.51 Antimalarial activity against Plasmodium falciparum 3D7 assessed as parasite gro... 23454512
Plasmodium falciparum IC50 = 54.6 nM 7.26 Antimalarial activity against Plasmodium falciparum K1 assessed as parasite grow... 23454512

Literature References

PubMed DOI Target Context # Activities
23454512 10.1016/j.ejmech.2013.01.017 Plasmodium falciparum 2
23454512 10.1016/j.ejmech.2013.01.017 Plasmodium yoelii 1
23454512 10.1016/j.ejmech.2013.01.017 Unchecked 1
25593097 10.1016/j.bmc.2014.12.018 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine