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Compound Detail

CHEMBL4450144

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O=C(Nc1ccc2[nH]ccc2n1)c1ccc(Cl)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4450144
Phase Preclinical
Structure Type MOL
InChI Key XBJFQWTUKHEYQX-UHFFFAOYSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

289.7
MW (Da)
3.61
ALogP
2
HBA
2
HBD
57.8
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H9ClFN3O
MW 289.70
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -2.16

Activity Summary

IC50 3 meas. best 7.96
Ki 1 meas. best 8.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 Ki 8.32 8.32 4.8 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 7.96 7.96 10.9 2
Amine oxidase [flavin-containing] B
CHEMBL2993
 IC50 7.07 7.07 85.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B Ki = 4.82 nM 8.32 Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5... 30522087
Amine oxidase [flavin-containing] B IC50 = 10.96 nM 7.96 Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5... 30522087
Amine oxidase [flavin-containing] B IC50 = 10.9 nM 7.96 Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5... 30522087
Amine oxidase [flavin-containing] B IC50 = 85.5 nM 7.07 Inhibition of Sprague-Dawley rat liver MAO-B using p-tyramine as substrate prein... 30522087

Literature References

PubMed DOI Target Context # Activities
30522087 10.1016/j.ejmech.2018.11.009 No relevant target 9
30522087 10.1016/j.ejmech.2018.11.009 Amine oxidase [flavin-containing] B 4
30522087 10.1016/j.ejmech.2018.11.009 Amine oxidase [flavin-containing] A 2
30522087 10.1016/j.ejmech.2018.11.009 Unchecked 2

Data from ChEMBL 36 via Core Engine