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Compound Detail

CHEMBL5789816

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NC/C(=C\F)COc1ccc(-c2nc3ccc(Cl)cc3[nH]2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5789816
Phase Preclinical
Structure Type MOL
InChI Key GQWJJTZAOMCROR-DHZHZOJOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

331.8
MW (Da)
4.07
ALogP
3
HBA
2
HBD
63.9
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15ClFN3O
MW 331.78
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.13

Activity Summary

IC50 1 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [copper-containing] 3
CHEMBL3437
 IC50 9.4 9.4 0.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [copper-containing] 3 IC50 = 0.4 nM 9.4 Enzyme Activity Assay:: The inhibition of the sample on VAP-1 enzyme activity wa... -

Data from ChEMBL 36 via Core Engine