Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL94022

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
c1ccc([C@H]2C[C@@H]2C2=NCCN2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL94022
Phase Preclinical
Structure Type MOL
InChI Key FVWFMHXOBWAETG-MNOVXSKESA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

186.3
MW (Da)
1.79
ALogP
2
HBA
1
HBD
24.4
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H14N2
MW 186.26
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness 0.03

Activity Summary

Ki 11 meas. best 7.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nischarin
CHEMBL3923
 Ki 7.93 6.7425 11.8 4
Nischarin
CHEMBL5221
 Ki 7.93 7.195 11.8 2
Monoamine oxidase
CHEMBL2095205
 Ki 6.91 6.91 123.0 2
Unchecked
CHEMBL612545
 Ki 6.91 6.91 123.0 1
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 6.62 6.62 239.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nischarin Ki = 11.75 nM 7.93 Displacement of [125I]p-iodoclonidine from imidazoline receptor I-1 of PC12 cell... 10425083
Nischarin Ki = 11.75 nM 7.93 Displacement of [125I]p-iodoclonidine from imidazoline receptor I-1 in rat pheoc... 12747788
Nischarin Ki = 11.75 nM 7.93 Binding affinity to I1 imidazoline binding site in Rattus norvegicus (rat) PC12 ... -
Monoamine oxidase Ki = 123.03 nM 6.91 Displacement of [3H]idazoxan from imidazoline receptor I-2 of rabbit kidney memb... 10425083
Monoamine oxidase Ki = 123.03 nM 6.91 Displacement of [3H]idazoxan from imidazoline receptor I-2 of rabbit kidney memb... 12747788
Unchecked Ki = 123.03 nM 6.91 Binding affinity to I2 imidazoline binding site (unknown origin) -
Adrenergic receptor alpha-2 Ki = 239.88 nM 6.62 Displacement of [3H]-clonidine from Alpha-2 adrenergic receptor of rat cortex me... 10425083
Adrenergic receptor alpha-2 Ki = 239.88 nM 6.62 Displacement of [3H]clonidine from rat cortex membrane Alpha-2 adrenergic recept... 12747788
Nischarin Ki = 251.19 nM 6.6 Predicted affinity for imidazoline receptor I2 by three field CoMFA model 10425083
Nischarin Ki = 346.74 nM 6.46 Displacement of [125I]PIC from Imidazoline-1 receptor in rat PC12 cell membrane ... 27265687
Nischarin Ki = 30902.95 nM 4.51 Displacement of [125I]p-iodoclonidine from imidazoline receptor I-1 of PC12 cell... 10425083

Literature References

PubMed DOI Target Context # Activities
12747788 10.1021/jm021113r Unchecked 4
10425083 10.1021/jm991049m Nischarin 3
10425083 10.1021/jm991049m Unchecked 2
12747788 10.1021/jm021113r Nischarin 2
10425083 10.1021/jm991049m Monoamine oxidase 1
10425083 10.1021/jm991049m Adrenergic receptor alpha-2 1
12747788 10.1021/jm021113r Monoamine oxidase 1
12747788 10.1021/jm021113r Adrenergic receptor alpha-2 1
- 10.1007/s00044-004-0023-9 Unchecked 1
- 10.1007/s00044-004-0023-9 Nischarin 1
27265687 10.1016/j.bmc.2016.05.043 Nischarin 1

Data from ChEMBL 36 via Core Engine