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Compound Detail

CHEMBL4450595

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

Basic Information

ChEMBL ID CHEMBL4450595
Phase Preclinical
Structure Type MOL
InChI Key QAHBZSXHNUAECQ-UHFFFAOYSA-N
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

306.1
MW (Da)
4.12
ALogP
2
HBA
2
HBD
57.8
PSA (Ų)
0.75
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 C14H9Cl2N3O
MW 306.15
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.82

Activity Summary

IC50 3 meas. best 8.96
Ki 2 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 Ki 9.3 9.275 0.5 2
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 8.96 8.955 1.1 2
Amine oxidase [flavin-containing] B
CHEMBL2993
 IC50 8.38 8.38 4.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B Ki = 0.5 nM 9.3 Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5... 30522087
Amine oxidase [flavin-containing] B Ki = 0.557 nM 9.25 Competitive inhibition of human recombinant MAO-B expressed in baculovirus infec... 30522087
Amine oxidase [flavin-containing] B IC50 = 1.11 nM 8.96 Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5... 30522087
Amine oxidase [flavin-containing] B IC50 = 1.122 nM 8.95 Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5... 30522087
Amine oxidase [flavin-containing] B IC50 = 4.2 nM 8.38 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 Cortical neurone 7
30522087 10.1016/j.ejmech.2018.11.009 Amine oxidase [flavin-containing] B 6
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