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Compound Detail

CHEMBL341073

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O=C1c2ccccc2-c2nnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL341073
Phase Preclinical
Structure Type MOL
InChI Key OLOWJFFCIOPIBY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

394.3
MW (Da)
5.39
ALogP
3
HBA
0
HBD
42.9
PSA (Ų)
0.41
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H8F6N2O
MW 394.27
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.73

Activity Summary

IC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] A
CHEMBL3358
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] A IC50 = 1000.0 nM 6.0 Ability to inhibit Monoamine oxidase A enzyme 7562919

Literature References

PubMed DOI Target Context # Activities
7562919 10.1021/jm00019a018 Amine oxidase [flavin-containing] A 1
7562919 10.1021/jm00019a018 Amine oxidase [flavin-containing] B 1

Data from ChEMBL 36 via Core Engine