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Compound Detail

CHEMBL3319244

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O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2[nH]ncc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3319244
Phase Preclinical
Structure Type MOL
InChI Key IQCPUPDYBUPHRL-UHFFFAOYSA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
13
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 Small molecule
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 -2.24

Activity Summary

IC50 6 meas. best 9.23
Ki 1 meas. best 9.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 Ki 9.59 9.59 0.3 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 9.23 9.23 0.6 4
Amine oxidase [flavin-containing] B
CHEMBL2993
 IC50 8.85 8.85 1.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B Ki = 0.26 nM 9.59 Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5... 31265934
Amine oxidase [flavin-containing] B IC50 = 0.586 nM 9.23 Inhibition of human recombinant MAO-B expressed in baculovirus-infected insect c... 24955776
Amine oxidase [flavin-containing] B IC50 = 0.586 nM 9.23 Inhibition of recombinant human MAOB expressed in baculovirus-infected BTI insec... 28107736
Amine oxidase [flavin-containing] B IC50 = 0.5888 nM 9.23 Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5... 31265934
Amine oxidase [flavin-containing] B IC50 = 0.586 nM 9.23 Inhibition of human MAO-B 37178666
Amine oxidase [flavin-containing] B IC50 = 1.43 nM 8.85 Inhibition of rat recombinant MAO-B expressed in baculovirus-infected insect cel... 24955776
Amine oxidase [flavin-containing] B IC50 = 1.43 nM 8.85 Inhibition of MAOB in Sprague-Dawley rat liver mitochondria using p-tyramine as ... 28107736

Literature References

PubMed DOI Target Context # Activities
31265934 10.1016/j.ejmech.2019.06.041 Amine oxidase [flavin-containing] B 4
24955776 10.1021/jm500729a Amine oxidase [flavin-containing] B 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
28107736 10.1016/j.ejmech.2017.01.011 Amine oxidase [flavin-containing] A 2
31265934 10.1016/j.ejmech.2019.06.041 HepG2 2
24955776 10.1021/jm500729a Unchecked 1
28107736 10.1016/j.ejmech.2017.01.011 Unchecked 1
31265934 10.1016/j.ejmech.2019.06.041 Amine oxidase [flavin-containing] A 1
31265934 10.1016/j.ejmech.2019.06.041 Acetylcholinesterase 1
31265934 10.1016/j.ejmech.2019.06.041 Cholinesterase 1
31265934 10.1016/j.ejmech.2019.06.041 Unchecked 1
37178666 10.1016/j.ejmech.2023.115352 Amine oxidase [flavin-containing] B 1

Data from ChEMBL 36 via Core Engine