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Compound Detail

CHEMBL340701

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O=C1c2ccccc2-c2nnc(-c3ccc(F)cc3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL340701
Phase Preclinical
Structure Type MOL
InChI Key KJRCGYXGPCNOKZ-UHFFFAOYSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

276.3
MW (Da)
3.49
ALogP
3
HBA
0
HBD
42.9
PSA (Ų)
0.53
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H9FN2O
MW 276.27
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.90

Activity Summary

IC50 10 meas. best 7.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 7.83 7.83 14.8 1
Amine oxidase [flavin-containing] B
CHEMBL2993
 IC50 6.04 6.04 912.0 3
Sentrin-specific protease 8
CHEMBL1741207
 IC50 5.93 5.69 1184.0 2
Sentrin-specific protease 7
CHEMBL1741213
 IC50 5.72 5.72 1900.0 1
Sentrin-specific protease 6
CHEMBL1741215
 IC50 5.6 5.6 2500.0 1
Caspase-3
CHEMBL2334
 IC50 5.59 5.59 2590.0 1
Amine oxidase [flavin-containing] A
CHEMBL3358
 IC50 4.51 4.51 30600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 14.79 nM 7.83 Inhibition of human supersomes MAOB 17034132
Amine oxidase [flavin-containing] B IC50 = 920.0 nM 6.04 Ability to inhibit Monoamine oxidase B enzyme 7562919
Amine oxidase [flavin-containing] B IC50 = 912.01 nM 6.04 Inhibitory activity against Monoamine oxidase B 9748356
Amine oxidase [flavin-containing] B IC50 = 912.01 nM 6.04 Inhibition of rat brain MAOB 17034132
Sentrin-specific protease 8 IC50 = 1184.0 nM 5.93 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p... -
Sentrin-specific protease 7 IC50 = 1900.0 nM 5.72 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Sentrin-specific protease 6 IC50 = 2500.0 nM 5.6 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Caspase-3 IC50 = 2590.0 nM 5.59 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p... -
Sentrin-specific protease 8 IC50 = 3580.0 nM 5.45 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Amine oxidase [flavin-containing] A IC50 = 30600.0 nM 4.51 Ability to inhibit Monoamine oxidase A enzyme 7562919

Literature References

PubMed DOI Target Context # Activities
9748356 10.1021/jm981005y No relevant target 3
17034132 10.1021/jm060441e Amine oxidase [flavin-containing] B 2
7562919 10.1021/jm00019a018 Amine oxidase [flavin-containing] A 1
7562919 10.1021/jm00019a018 Amine oxidase [flavin-containing] B 1
9748356 10.1021/jm981005y Amine oxidase [flavin-containing] B 1

Data from ChEMBL 36 via Core Engine