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Compound Detail

CHEMBL2092861

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C[C@@H](Cc1ccccc1)C1=NCCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2092861
Phase Preclinical
Structure Type MOL
InChI Key HMVNAMVZVZPOCS-JTQLQIEISA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

188.3
MW (Da)
1.87
ALogP
2
HBA
1
HBD
24.4
PSA (Ų)
0.77
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 C12H16N2
MW 188.27
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness 0.08

Activity Summary

Ki 8 meas. best 8.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nischarin
CHEMBL3923
 Ki 8.97 8.97 1.1 1
Nischarin
CHEMBL5221
 Ki 8.97 8.97 1.1 3
Monoamine oxidase
CHEMBL2095205
 Ki 6.84 6.84 144.5 1
Unchecked
CHEMBL612545
 Ki 6.84 6.84 144.5 1
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 5.3 5.3 5011.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nischarin Ki = 1.072 nM 8.97 Displacement of [125I]p-iodoclonidine from imidazoline receptor I-1 in rat pheoc... 12747788
Nischarin Ki = 1.072 nM 8.97 Binding affinity to I1 imidazoline binding site in Rattus norvegicus (rat) PC12 ... -
Nischarin Ki = 1.072 nM 8.97 Displacement of [125I]-p-iodoclonidin from I1-imidazoline receptor in rat PC12 c... 26005521
Nischarin Ki = 1.072 nM 8.97 Displacement of [125I]PIC from Imidazoline-1 receptor in rat PC12 cell membrane ... 27265687
Monoamine oxidase Ki = 144.54 nM 6.84 Displacement of [3H]idazoxan from imidazoline receptor I-2 of rabbit kidney memb... 12747788
Unchecked Ki = 144.54 nM 6.84 Binding affinity to I2 imidazoline binding site (unknown origin) -
Adrenergic receptor alpha-2 Ki = 5011.87 nM 5.3 Displacement of [3H]clonidine from rat cortex membrane Alpha-2 adrenergic recept... 12747788
Adrenergic receptor alpha-2 Ki = 5011.87 nM 5.3 Displacement of [3H]-clonidine from alpha2 adrenoreceptor in rat cortex membrane... 26005521

Literature References

PubMed DOI Target Context # Activities
12747788 10.1021/jm021113r Unchecked 4
12747788 10.1021/jm021113r Nischarin 2
12747788 10.1021/jm021113r Monoamine oxidase 2
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
26005521 10.1021/acsmedchemlett.5b00115 Adrenergic receptor alpha-2 1
26005521 10.1021/acsmedchemlett.5b00115 Nischarin 1
27265687 10.1016/j.bmc.2016.05.043 Nischarin 1

Data from ChEMBL 36 via Core Engine