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Compound Detail

CHEMBL436947

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C#CCN(C)[C@@H]1CCc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL436947
Phase Preclinical
Structure Type MOL
InChI Key CSVGVHNFFZWQJU-CYBMUJFWSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

185.3
MW (Da)
2.24
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.64
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 C13H15N
MW 185.27
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness -0.82

Activity Summary

IC50 4 meas. best 8.52
Ki 3 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] A
CHEMBL3358
 IC50 8.52 8.52 3.0 2
Amine oxidase [flavin-containing] B
CHEMBL2993
 IC50 8.0 8.0 10.0 2
Amine oxidase [flavin-containing] B
CHEMBL2039
 Ki 6.22 6.22 600.0 2
Amine oxidase [flavin-containing] A
CHEMBL1951
 Ki 5.31 5.31 4900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] A IC50 = 3.0 nM 8.52 Inhibitory concentration towards monoamine oxidase A in rat brain was measured 15027867
Amine oxidase [flavin-containing] A IC50 = 3.0 nM 8.52 In vitro inhibitory concentration against Monoamine oxidase A of rat brain homog... 12431053
Amine oxidase [flavin-containing] B IC50 = 10.0 nM 8.0 Inhibitory concentration towards monoamine oxidase B in rat brain was measured 15027867
Amine oxidase [flavin-containing] B IC50 = 10.0 nM 8.0 In vitro inhibitory concentration against Monoamine oxidase B of rat brain homog... 12431053
Amine oxidase [flavin-containing] B Ki = 600.0 nM 6.22 Binding affinity towards monoamine oxidase B activity was measured using a benzy... 15027867
Amine oxidase [flavin-containing] B Ki = 600.0 nM 6.22 Inhibition constant against human recombinant Monoamine oxidase-B 16137882
Amine oxidase [flavin-containing] A Ki = 4900.0 nM 5.31 Binding affinity towards monoamine oxidase A activity was measured using a kynur... 15027867

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
16137882 10.1016/j.bmcl.2005.07.043 Amine oxidase [flavin-containing] B 1

Data from ChEMBL 36 via Core Engine