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Compound Detail

CHEMBL3319257

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Cn1cc2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3319257
Phase Preclinical
Structure Type MOL
InChI Key IJGQJSMRACUEMU-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

320.2
MW (Da)
4.13
ALogP
3
HBA
1
HBD
46.9
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H11Cl2N3O
MW 320.18
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.98

Activity Summary

IC50 9 meas. best 8.84
Ki 1 meas. best 9.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 Ki 9.19 9.19 0.6 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 8.84 6.9933 1.4 3
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 8.84 8.84 1.4 2
Amine oxidase [flavin-containing] B
CHEMBL2993
 IC50 7.65 7.65 22.5 2
Amine oxidase [flavin-containing] A
CHEMBL3358
 IC50 5.76 5.76 1740.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B Ki = 0.64 nM 9.19 Inhibition of recombinant human MAOB expressed in baculovirus-infected BTI insec... 28107736
Amine oxidase [flavin-containing] B IC50 = 1.44 nM 8.84 Inhibition of human recombinant MAO-B expressed in baculovirus-infected insect c... 24955776
Amine oxidase [flavin-containing] B IC50 = 1.44 nM 8.84 Inhibition of recombinant human MAOB expressed in baculovirus-infected BTI insec... 28107736
Amine oxidase [flavin-containing] A IC50 = 1.445 nM 8.84 Inhibition of recombinant human MAOA expressed in baculovirus-infected BTI insec... 28107736
Amine oxidase [flavin-containing] B IC50 = 22.5 nM 7.65 Inhibition of rat recombinant MAO-B expressed in baculovirus-infected insect cel... 24955776
Amine oxidase [flavin-containing] B IC50 = 22.5 nM 7.65 Inhibition of MAOB in Sprague-Dawley rat liver mitochondria using p-tyramine as ... 28107736
Amine oxidase [flavin-containing] A IC50 = 420.0 nM 6.38 Inhibition of recombinant human MAOA expressed in baculovirus-infected BTI insec... 28107736
Amine oxidase [flavin-containing] A IC50 = 1740.0 nM 5.76 Inhibition of human recombinant MAO-A expressed in baculovirus-infected insect c... 24955776
Amine oxidase [flavin-containing] A IC50 = 1740.0 nM 5.76 Inhibition of rat recombinant MAO-A expressed in baculovirus-infected insect cel... 24955776
Amine oxidase [flavin-containing] A IC50 = 1740.0 nM 5.76 Inhibition of MAOA in Sprague-Dawley rat liver mitochondria using p-tyramine as ... 28107736

Literature References

PubMed DOI Target Context # Activities
28107736 10.1016/j.ejmech.2017.01.011 No relevant target 13
28107736 10.1016/j.ejmech.2017.01.011 Amine oxidase [flavin-containing] A 3
28107736 10.1016/j.ejmech.2017.01.011 Amine oxidase [flavin-containing] B 3
24955776 10.1021/jm500729a Amine oxidase [flavin-containing] A 2
24955776 10.1021/jm500729a Amine oxidase [flavin-containing] B 2
28107736 10.1016/j.ejmech.2017.01.011 Unchecked 2
24955776 10.1021/jm500729a Unchecked 1

Data from ChEMBL 36 via Core Engine