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Compound Detail

CHEMBL4204512

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CC(=O)Nc1ccc(C)cc1C(F)(F)C(=O)NNc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4204512
Phase Preclinical
Structure Type MOL
InChI Key GDWSFZNAUFAEEI-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

333.3
MW (Da)
3.19
ALogP
3
HBA
3
HBD
70.2
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17F2N3O2
MW 333.34
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.39

Activity Summary

IC50 1 meas. best 4.92
Ki 1 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Arginase
CHEMBL3108635
 Ki 5.89 5.89 1300.0 1
Arginase
CHEMBL3108635
 IC50 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Arginase Ki = 1300.0 nM 5.89 Competitive inhibition of recombinant Leishmania amazonensis arginase expressed ... 31311700
Arginase IC50 = 12000.0 nM 4.92 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 4
29407978 10.1016/j.ejmech.2018.01.071 Mycobacterium tuberculosis 1
31311700 10.1016/j.bmc.2019.07.022 Leishmania amazonensis 1

Data from ChEMBL 36 via Core Engine