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Compound Detail

CHEMBL194456

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CCCCCCCCCCC1(C)SC(=O)C(C/C=C(/C)CCC=C(C)C)(CCC)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL194456
Phase Preclinical
Structure Type MOL
InChI Key HHBUBCQHJLJXFF-CLCOLTQESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

448.8
MW (Da)
8.99
ALogP
3
HBA
0
HBD
34.1
PSA (Ų)
0.13
QED
1
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H48O2S
MW 448.76
Aromatic Rings 0
Heavy Atoms 31
NP-Likeness 1.38

Activity Summary

IC50 1 meas. best 4.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 4.11 4.11 77000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 77000.0 nM 4.11 In vitro inhibitory concentration against chloroquine-resistant, pyrimethamine-r... 16161997

Literature References

PubMed DOI Target Context # Activities
16161997 10.1021/jm049067d Plasmodium falciparum 1
16161997 10.1021/jm049067d Trypanosoma cruzi 1
16161997 10.1021/jm049067d Trypanosoma brucei rhodesiense 1
16161997 10.1021/jm049067d Leishmania donovani 1
16161997 10.1021/jm049067d Beta-ketoacyl-ACP-synthase III 1

Data from ChEMBL 36 via Core Engine