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Compound Detail

CHEMBL1399298

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O=C(O)CCc1nnc(SCC(=O)Nc2ccc(Br)cc2)nc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1399298
Phase Preclinical
Structure Type MOL
InChI Key UCVCAHPNPUXPBC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

413.2
MW (Da)
2.09
ALogP
7
HBA
3
HBD
125.3
PSA (Ų)
0.59
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 C14H13BrN4O4S
MW 413.25
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.83

Activity Summary

IC50 1 meas. best 5.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leucine aminopeptidase
CHEMBL1293313
 IC50 5.61 5.61 2450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leucine aminopeptidase IC50 = 2450.0 nM 5.61 PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminop... -

Data from ChEMBL 36 via Core Engine