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Compound Detail

CHEMBL612000

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CC(C)(C)c1ccc(CS[n+]2cc3ccccc3c(=O)n2Nc2ccc(Cl)nn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL612000
Phase Preclinical
Structure Type MOL
InChI Key PHNLDPHUDUFGLD-UHFFFAOYSA-O
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

453.0
MW (Da)
4.60
ALogP
6
HBA
1
HBD
63.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23ClN5OS+
MW 452.99
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.09

Activity Summary

IC50 1 meas. best 4.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Enoyl-acyl-carrier protein reductase
CHEMBL4150
 IC50 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Enoyl-acyl-carrier protein reductase IC50 = 50000.0 nM 4.3 Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in... 17477517

Literature References

PubMed DOI Target Context # Activities
17477517 10.1021/jm061257w Enoyl-acyl-carrier protein reductase 1

Data from ChEMBL 36 via Core Engine