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Compound Detail

CHEMBL188105

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Cn1cccc1C(O)C(c1ccccc1)N1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL188105
Phase Preclinical
Structure Type MOL
InChI Key DQAVBXMQWRMXOR-UHFFFAOYSA-N
2
Targets
11
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

284.4
MW (Da)
3.29
ALogP
3
HBA
1
HBD
28.4
PSA (Ų)
0.93
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H24N2O
MW 284.40
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.87

Activity Summary

Ki 11 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] A
CHEMBL3358
 Ki 6.28 5.405 520.0 6
Amine oxidase [flavin-containing] B
CHEMBL2039
 Ki 5.91 5.0125 1240.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] A Ki = 520.0 nM 6.28 Inhibitory concentration for rat Monoamine oxidase A 15974574
Amine oxidase [flavin-containing] A Ki = 600.0 nM 6.22 Inhibitory concentration for rat Monoamine oxidase A 15974574
Amine oxidase [flavin-containing] A Ki = 1000.0 nM 6.0 Inhibitory concentration for rat Monoamine oxidase A 15974574
Amine oxidase [flavin-containing] B Ki = 1240.0 nM 5.91 Inhibitory concentration for human Monoamine oxidase B 15974574
Amine oxidase [flavin-containing] A Ki = 7000.0 nM 5.16 Inhibitory concentration for rat Monoamine oxidase A 15974574
Amine oxidase [flavin-containing] B Ki = 9220.0 nM 5.04 Inhibitory concentration for human Monoamine oxidase B 15974574
Amine oxidase [flavin-containing] B Ki = 17200.0 nM 4.76 Inhibitory concentration for human Monoamine oxidase B 15974574
Amine oxidase [flavin-containing] A Ki = 31000.0 nM 4.51 Inhibitory concentration for rat Monoamine oxidase A 15974574
Amine oxidase [flavin-containing] B Ki = 46000.0 nM 4.34 Inhibitory concentration for human Monoamine oxidase B 15974574
Amine oxidase [flavin-containing] A Ki = 55000.0 nM 4.26 Inhibitory concentration for rat Monoamine oxidase A 15974574

Literature References

PubMed DOI Target Context # Activities
15974574 10.1021/jm050172c Amine oxidase [flavin-containing] A 6
15974574 10.1021/jm050172c Amine oxidase [flavin-containing] B 6
15974574 10.1021/jm050172c Unchecked 6

Data from ChEMBL 36 via Core Engine