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Compound Detail

CHEMBL220417

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O=C(NO)C(Cc1cccc(Oc2ccccc2)c1)C(=O)NCc1ccc(C(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL220417
Phase Preclinical
Structure Type MOL
InChI Key INCUDSXJGYOOBU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

458.4
MW (Da)
4.48
ALogP
4
HBA
3
HBD
87.7
PSA (Ų)
0.26
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H21F3N2O4
MW 458.44
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.70

Activity Summary

IC50 1 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aminopeptidase N
CHEMBL4117
 IC50 6.64 6.64 231.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aminopeptidase N IC50 = 231.0 nM 6.64 Inhibition of Plasmodium falciparum FcB1 M1 aminopeptidase 17326615

Literature References

PubMed DOI Target Context # Activities
17326615 10.1021/jm061169b Aminopeptidase N 3

Data from ChEMBL 36 via Core Engine