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Compound Detail

CHEMBL5896050

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Cn1nc(-c2ccc(OC/C(=C/F)CN)cc2)nc1C1(F)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5896050
Phase Preclinical
Structure Type MOL
InChI Key HCXUNBIPDQIHMQ-DHZHZOJOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

320.3
MW (Da)
2.63
ALogP
5
HBA
1
HBD
66.0
PSA (Ų)
0.89
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H18F2N4O
MW 320.34
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.77

Activity Summary

IC50 1 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [copper-containing] 3
CHEMBL3437
 IC50 9.1 9.1 0.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [copper-containing] 3 IC50 = 0.8 nM 9.1 Enzyme Activity Assay:: The inhibition of the sample on VAP-1 enzyme activity wa... -

Data from ChEMBL 36 via Core Engine