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Compound Detail

CHEMBL371428

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C#CCN[C@@H]1CCc2ccc(O)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL371428
Phase Preclinical
Structure Type MOL
InChI Key NRSDGDXUWMMUEV-GFCCVEGCSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

187.2
MW (Da)
1.60
ALogP
2
HBA
2
HBD
32.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C12H13NO
MW 187.24
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness 0.22

Activity Summary

IC50 4 meas. best 6.7
Ki 3 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2993
 IC50 6.7 6.67 200.0 2
Amine oxidase [flavin-containing] A
CHEMBL3358
 IC50 6.52 6.52 300.0 2
Amine oxidase [flavin-containing] A
CHEMBL1951
 Ki 5.72 5.72 1900.0 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 Ki 4.77 4.77 17000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 200.0 nM 6.7 Inhibitory concentration towards monoamine oxidase B in rat brain was measured 15027867
Amine oxidase [flavin-containing] B IC50 = 230.0 nM 6.64 In vitro inhibitory concentration against Monoamine oxidase B of rat brain homog... 12431053
Amine oxidase [flavin-containing] A IC50 = 300.0 nM 6.52 Inhibitory concentration towards monoamine oxidase A in rat brain was measured 15027867
Amine oxidase [flavin-containing] A IC50 = 300.0 nM 6.52 In vitro inhibitory concentration against Monoamine oxidase A of rat brain homog... 12431053
Amine oxidase [flavin-containing] A Ki = 1900.0 nM 5.72 Binding affinity towards monoamine oxidase A activity was measured using a kynur... 15027867
Amine oxidase [flavin-containing] B Ki = 17000.0 nM 4.77 Binding affinity towards monoamine oxidase B activity was measured using a benzy... 15027867
Amine oxidase [flavin-containing] B Ki = 17000.0 nM 4.77 Inhibition constant against human recombinant Monoamine oxidase-B 16137882

Literature References

PubMed DOI Target Context # Activities
15027867 10.1021/jm0310885 Amine oxidase [flavin-containing] A 6
15027867 10.1021/jm0310885 Amine oxidase [flavin-containing] B 6
15027867 10.1021/jm0310885 Unchecked 4
12431053 10.1021/jm020120c Amine oxidase [flavin-containing] A 1
12431053 10.1021/jm020120c Amine oxidase [flavin-containing] B 1
12431053 10.1021/jm020120c Monoamine oxidase 1
12431053 10.1021/jm020120c Acetylcholinesterase 1
12431053 10.1021/jm020120c Butyrylcholinesterase 1
12431053 10.1021/jm020120c Cholinesterases; ACHE & BCHE 1
16137882 10.1016/j.bmcl.2005.07.043 Amine oxidase [flavin-containing] B 1

Data from ChEMBL 36 via Core Engine