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Compound Detail

CHEMBL402300

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COc1ccc(/C=N/N=C2\SC(CC(=O)O)C(=O)N2c2ccccc2)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL402300
Phase Preclinical
Structure Type MOL
InChI Key CPGNXFCTVHUOSI-KJPDKSBHSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

413.5
MW (Da)
3.02
ALogP
7
HBA
1
HBD
100.8
PSA (Ų)
0.55
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 C20H19N3O5S
MW 413.46
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.97

Activity Summary

IC50 4 meas. best 4.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leucine aminopeptidase
CHEMBL1293313
 IC50 4.02 4.02 95250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leucine aminopeptidase IC50 = 95250.0 nM 4.02 PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminop... -

Literature References

PubMed DOI Target Context # Activities
17905587 10.1016/j.bmc.2007.09.025 Toxoplasma gondii 7
17905587 10.1016/j.bmc.2007.09.025 Candida 5
17905587 10.1016/j.bmc.2007.09.025 Vero 1
17905587 10.1016/j.bmc.2007.09.025 Staphylococcus aureus 1
17905587 10.1016/j.bmc.2007.09.025 Bacillus subtilis 1
17905587 10.1016/j.bmc.2007.09.025 Micrococcus luteus 1
17905587 10.1016/j.bmc.2007.09.025 Escherichia coli 1
17905587 10.1016/j.bmc.2007.09.025 Klebsiella pneumoniae 1
17905587 10.1016/j.bmc.2007.09.025 Enterococcus faecalis 1
17905587 10.1016/j.bmc.2007.09.025 Mycolicibacterium phlei 1
17905587 10.1016/j.bmc.2007.09.025 Mycolicibacterium smegmatis 1
17905587 10.1016/j.bmc.2007.09.025 Mycobacterium tuberculosis 1
17905587 10.1016/j.bmc.2007.09.025 Saccharomyces cerevisiae 1
17905587 10.1016/j.bmc.2007.09.025 Candida albicans 1

Data from ChEMBL 36 via Core Engine