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Compound Detail

CHEMBL1391880

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COc1cc(NC(=O)CSc2nc3cc(C)ccc3cc2C)c(C(=O)O)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1391880
Phase Preclinical
Structure Type MOL
InChI Key KWCXKTAJOYKFNP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

426.5
MW (Da)
4.30
ALogP
6
HBA
2
HBD
97.8
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 C22H22N2O5S
MW 426.49
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.32

Activity Summary

IC50 1 meas. best 5.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leucine aminopeptidase
CHEMBL1293313
 IC50 5.71 5.71 1930.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leucine aminopeptidase IC50 = 1930.0 nM 5.71 PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminop... -

Data from ChEMBL 36 via Core Engine