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Compound Detail

CHEMBL93845

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c1ccc([C@@H]2C[C@H]2C2=NCCN2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL93845
Phase Preclinical
Structure Type MOL
InChI Key FVWFMHXOBWAETG-WDEREUQCSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
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 9 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Monoamine oxidase
CHEMBL2095205
 Ki 8.22 8.22 6.0 2
Unchecked
CHEMBL612545
 Ki 8.22 8.22 6.0 1
Nischarin
CHEMBL3923
 Ki 7.64 6.8533 22.9 3
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 6.92 6.92 120.2 2
Nischarin
CHEMBL5221
 Ki 6.46 6.46 346.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Monoamine oxidase Ki = 6.026 nM 8.22 Displacement of [3H]idazoxan from imidazoline receptor I-2 of rabbit kidney memb... 10425083
Monoamine oxidase Ki = 6.026 nM 8.22 Displacement of [3H]idazoxan from imidazoline receptor I-2 of rabbit kidney memb... 12747788
Unchecked Ki = 6.026 nM 8.22 Binding affinity to I2 imidazoline binding site (unknown origin) -
Nischarin Ki = 22.91 nM 7.64 Predicted affinity for imidazoline receptor I2 by three field CoMFA model 10425083
Adrenergic receptor alpha-2 Ki = 120.23 nM 6.92 Displacement of [3H]-clonidine from Alpha-2 adrenergic receptor of rat cortex me... 10425083
Adrenergic receptor alpha-2 Ki = 120.23 nM 6.92 Displacement of [3H]clonidine from rat cortex membrane Alpha-2 adrenergic recept... 12747788
Nischarin Ki = 346.74 nM 6.46 Displacement of [125I]p-iodoclonidine from imidazoline receptor I-1 of PC12 cell... 10425083
Nischarin Ki = 346.74 nM 6.46 Displacement of [125I]p-iodoclonidine from imidazoline receptor I-1 in rat pheoc... 12747788
Nischarin Ki = 346.74 nM 6.46 Binding affinity to I1 imidazoline binding site in Rattus norvegicus (rat) PC12 ... -

Literature References

PubMed DOI Target Context # Activities
12747788 10.1021/jm021113r Unchecked 4
10425083 10.1021/jm991049m Nischarin 2
10425083 10.1021/jm991049m Unchecked 2
12747788 10.1021/jm021113r Monoamine oxidase 2
10425083 10.1021/jm991049m Monoamine oxidase 1
10425083 10.1021/jm991049m Adrenergic receptor alpha-2 1
12747788 10.1021/jm021113r Nischarin 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

Data from ChEMBL 36 via Core Engine