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Compound Detail

CHEMBL45069

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C#CCNCc1cc2cc(OCc3ccccc3)ccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL45069
Phase Preclinical
Structure Type MOL
InChI Key YFPNAYXYKXAKJC-UHFFFAOYSA-N
4
Targets
12
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

290.4
MW (Da)
3.47
ALogP
2
HBA
2
HBD
37.0
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18N2O
MW 290.37
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.00

Activity Summary

IC50 8 meas. best 8.39
Ki 4 meas. best 9.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2993
 Ki 9.12 9.12 0.8 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 8.39 8.175 4.1 2
Amine oxidase [flavin-containing] B
CHEMBL2993
 IC50 7.66 6.78 22.0 2
Amine oxidase [flavin-containing] A
CHEMBL3358
 IC50 7.66 6.78 22.0 2
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 6.54 6.32 287.3 2
Amine oxidase [flavin-containing] A
CHEMBL3358
 Ki 6.1 6.1 790.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B Ki = 0.75 nM 9.12 Inhibitory activity against Monoamine oxidase B 10794685
Amine oxidase [flavin-containing] B IC50 = 4.1 nM 8.39 Inhibition of human MAO-B expressed in baculovirus infected BTI insect cells pre... 25418133
Amine oxidase [flavin-containing] B IC50 = 11.0 nM 7.96 Inhibition of MAOB (unknown origin) -
Amine oxidase [flavin-containing] A IC50 = 22.0 nM 7.66 Inhibition of rat MAO-A in rat-liver mitochondrial-fraction using [14C]-5-HT sub... 24955776
Amine oxidase [flavin-containing] B IC50 = 22.0 nM 7.66 Inhibition of Sprague-Dawley rat liver mitochondrial MAO-B using [14C]-PEA as su... 32031378
Amine oxidase [flavin-containing] A IC50 = 287.3 nM 6.54 Inhibition of human MAO-A expressed in baculovirus infected BTI insect cells pre... 25418133
Amine oxidase [flavin-containing] A IC50 = 790.0 nM 6.1 Inhibition of MAOA (unknown origin) -
Amine oxidase [flavin-containing] A Ki = 790.0 nM 6.1 Inhibitory activity against Monoamine oxidase A 10794685
Amine oxidase [flavin-containing] A Ki = 794.33 nM 6.1 Inhibitory activity against Monoamine oxidase A 10794685
Amine oxidase [flavin-containing] B IC50 = 1250.0 nM 5.9 Inhibition of rat MAO-B in rat-liver mitochondrial-fraction using [14C]-PEA subs... 24955776
Amine oxidase [flavin-containing] A IC50 = 1250.0 nM 5.9 Inhibition of Sprague-Dawley rat liver mitochondrial MAO-A using [14C]-5-HT as s... 32031378

Literature References

PubMed DOI Target Context # Activities
10794685 10.1021/jm991164x Amine oxidase [flavin-containing] A 2
10794685 10.1021/jm991164x Amine oxidase [flavin-containing] B 2
24955776 10.1021/jm500729a Amine oxidase [flavin-containing] B 1
24955776 10.1021/jm500729a Amine oxidase [flavin-containing] A 1
25418133 10.1021/jm501501a Unchecked 1
25418133 10.1021/jm501501a Amine oxidase [flavin-containing] B 1
25418133 10.1021/jm501501a Amine oxidase [flavin-containing] A 1
- 10.1039/C5MD00357A Amine oxidase [flavin-containing] B 1
- 10.1039/C5MD00357A Amine oxidase [flavin-containing] A 1
32031378 10.1021/acs.jmedchem.9b01617 Amine oxidase [flavin-containing] A 1
32031378 10.1021/acs.jmedchem.9b01617 Amine oxidase [flavin-containing] B 1
32031378 10.1021/acs.jmedchem.9b01617 Acetylcholinesterase 1
32031378 10.1021/acs.jmedchem.9b01617 Cholinesterase 1

Data from ChEMBL 36 via Core Engine