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Compound Detail

CHEMBL8663

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C#CCN(C)C(C)Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL8663
Phase Preclinical
Structure Type MOL
InChI Key MEZLKOACVSPNER-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

187.3
MW (Da)
2.18
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C13H17N
MW 187.29
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness -0.95

Activity Summary

IC50 7 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 7.72 7.6667 19.0 3
Amine oxidase [flavin-containing] B
CHEMBL2993
 IC50 7.71 7.71 19.6 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 4.17 4.17 67250.0 2
Amine oxidase [flavin-containing] A
CHEMBL3358
 IC50 4.17 4.17 67250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 19.0 nM 7.72 Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI cell... 26717204
Amine oxidase [flavin-containing] B IC50 = 19.6 nM 7.71 Inhibition of human MAOB pre-incubated for 10 mins before p-tyramine substrate a... 30108763
Amine oxidase [flavin-containing] B IC50 = 19.6 nM 7.71 Inhibition of MAO-B in rat liver mitochondria using p-tyramine as substrate prei... 29126721
Amine oxidase [flavin-containing] B IC50 = 27.0 nM 7.57 Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated... 38746894
Amine oxidase [flavin-containing] A IC50 = 67250.0 nM 4.17 Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI cell... 26717204
Amine oxidase [flavin-containing] A IC50 = 67250.0 nM 4.17 Inhibition of human MAOA pre-incubated for 10 mins before p-tyramine substrate a... 30108763
Amine oxidase [flavin-containing] A IC50 = 67250.0 nM 4.17 Inhibition of MAO-A in rat liver mitochondria using p-tyramine as substrate prei... 29126721

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
- 10.6019/CHEMBL3301361 No relevant target 1
26717204 10.1016/j.ejmech.2015.12.026 Amine oxidase [flavin-containing] A 1
26717204 10.1016/j.ejmech.2015.12.026 Amine oxidase [flavin-containing] B 1
30108763 10.1039/C6MD00570E Amine oxidase [flavin-containing] A 1
30108763 10.1039/C6MD00570E Amine oxidase [flavin-containing] B 1
29126721 10.1016/j.ejmech.2017.10.036 Amine oxidase [flavin-containing] A 1
29126721 10.1016/j.ejmech.2017.10.036 Unchecked 1
29126721 10.1016/j.ejmech.2017.10.036 Amine oxidase [flavin-containing] B 1
38746894 10.1021/acsmedchemlett.3c00573 Amine oxidase [flavin-containing] A 1
38746894 10.1021/acsmedchemlett.3c00573 Amine oxidase [flavin-containing] B 1

Data from ChEMBL 36 via Core Engine