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Compound Detail

CHEMBL4530523

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CC(=O)Nc1ccccc1C(F)(F)C(=O)NCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4530523
Phase Preclinical
Structure Type MOL
InChI Key AFUJSNIMOHUEMN-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

318.3
MW (Da)
3.05
ALogP
2
HBA
2
HBD
58.2
PSA (Ų)
0.89
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16F2N2O2
MW 318.32
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.17

Activity Summary

IC50 1 meas. best 4.43
Ki 1 meas. best 4.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Arginase
CHEMBL3108635
 Ki 4.5 4.5 32000.0 1
Arginase
CHEMBL3108635
 IC50 4.43 4.43 37000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Arginase Ki = 32000.0 nM 4.5 Competitive inhibition of recombinant Leishmania amazonensis arginase expressed ... 31311700
Arginase IC50 = 37000.0 nM 4.43 Inhibition of recombinant Leishmania amazonensis arginase expressed in Escherich... 31311700

Literature References

PubMed DOI Target Context # Activities
31311700 10.1016/j.bmc.2019.07.022 Arginase 5
31311700 10.1016/j.bmc.2019.07.022 Leishmania amazonensis 1

Data from ChEMBL 36 via Core Engine