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Compound Detail

CHEMBL14640

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c1ccc(OCC2=NCCN2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL14640
Phase Preclinical
Structure Type MOL
InChI Key GRMJZZBFHKTYDJ-UHFFFAOYSA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

176.2
MW (Da)
1.07
ALogP
3
HBA
1
HBD
33.6
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H12N2O
MW 176.22
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness -0.52

Activity Summary

Ki 11 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Monoamine oxidase
CHEMBL2095205
 Ki 9.05 9.05 0.9 2
Unchecked
CHEMBL612545
 Ki 9.05 8.675 0.9 2
Nischarin
CHEMBL3923
 Ki 9.0 7.575 1.0 2
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 7.28 7.28 52.5 3
Nischarin
CHEMBL5221
 Ki 6.16 6.155 691.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Monoamine oxidase Ki = 0.8913 nM 9.05 Displacement of [3H]idazoxan from imidazoline receptor I-2 of rabbit kidney memb... 12747788
Monoamine oxidase Ki = 0.8913 nM 9.05 Displacement of [3H]idazoxan from imidazoline receptor I-2 binding sites in rabb... 11754577
Unchecked Ki = 0.8913 nM 9.05 Binding affinity to I2 imidazoline binding site (unknown origin) -
Nischarin Ki = 1.0 nM 9.0 Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relat... 10737743
Unchecked Ki = 5.0 nM 8.3 Binding affinity for rat imidazoline I2 receptor from crude P2 membranes; 1-5 14698196
Adrenergic receptor alpha-2 Ki = 52.48 nM 7.28 Displacement of [3H]clonidine from rat cortex membrane Alpha-2 adrenergic recept... 12747788
Adrenergic receptor alpha-2 Ki = 52.48 nM 7.28 Displacement of [3H]clonidine from Alpha-2 adrenergic receptor of rat cortex mem... 11754577
Adrenergic receptor alpha-2 Ki = 52.48 nM 7.28 Displacement of [3H]clonidine from rat alpha2-adrenoreceptor by liquid scintilla... 26390077
Nischarin Ki = 691.83 nM 6.16 Binding affinity to I1 imidazoline binding site in Rattus norvegicus (rat) PC12 ... -
Nischarin Ki = 707.95 nM 6.15 Displacement of [125I]p-iodoclonidine from imidazoline receptor I-1 in rat pheoc... 12747788
Nischarin Ki = 707.95 nM 6.15 Displacement of [125I]PIC from Imidazoline-1 receptor in rat PC12 cell membrane ... 27265687

Literature References

PubMed DOI Target Context # Activities
12747788 10.1021/jm021113r Unchecked 4
11754577 10.1021/jm0110082 Adrenergic receptor alpha-2 2
10737743 10.1021/jm991124t Nischarin 1
14698196 10.1016/j.bmcl.2003.09.092 Unchecked 1
12747788 10.1021/jm021113r Nischarin 1
12747788 10.1021/jm021113r Monoamine oxidase 1
12747788 10.1021/jm021113r Adrenergic receptor alpha-2 1
11754577 10.1021/jm0110082 Monoamine oxidase 1
11754577 10.1021/jm0110082 Adrenergic receptor alpha-1 1
11754577 10.1021/jm0110082 Unchecked 1
- 10.1007/s00044-004-0023-9 Unchecked 1
- 10.1007/s00044-004-0023-9 Nischarin 1
26390077 10.1021/acs.jmedchem.5b00982 Adrenergic receptor alpha-2 1
27265687 10.1016/j.bmc.2016.05.043 Nischarin 1

Data from ChEMBL 36 via Core Engine