Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3317469

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(Nc1ccc(F)c(Cl)c1)c1ccc2[nH]ncc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3317469
Phase Preclinical
Structure Type MOL
InChI Key IMFUMEKCOMLOPY-UHFFFAOYSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
11
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 Small molecule
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 -2.60

Activity Summary

IC50 5 meas. best 9.17
Ki 1 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 Ki 9.52 9.52 0.3 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 9.17 9.17 0.7 3
Amine oxidase [flavin-containing] B
CHEMBL2993
 IC50 8.63 8.63 2.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B Ki = 0.3 nM 9.52 Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5... 31265934
Amine oxidase [flavin-containing] B IC50 = 0.679 nM 9.17 Inhibition of human recombinant MAO-B expressed in baculovirus-infected insect c... 24955776
Amine oxidase [flavin-containing] B IC50 = 0.679 nM 9.17 Inhibition of recombinant human MAOB expressed in baculovirus-infected BTI insec... 28107736
Amine oxidase [flavin-containing] B IC50 = 0.6761 nM 9.17 Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5... 31265934
Amine oxidase [flavin-containing] B IC50 = 2.36 nM 8.63 Inhibition of rat recombinant MAO-B expressed in baculovirus-infected insect cel... 24955776
Amine oxidase [flavin-containing] B IC50 = 2.36 nM 8.63 Inhibition of MAOB 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 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 Amine oxidase [flavin-containing] A 2
31265934 10.1016/j.ejmech.2019.06.041 Amine oxidase [flavin-containing] B 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

Data from ChEMBL 36 via Core Engine