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Compound Detail

CHEMBL288951

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C1CN=C(NC(C2CC2)C2CC2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL288951
Phase Preclinical
Structure Type MOL
InChI Key YBMVUXMKXCIESU-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

178.3
MW (Da)
1.96
ALogP
2
HBA
1
HBD
24.4
PSA (Ų)
0.70
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 C11H18N2
MW 178.28
Aromatic Rings 0
Heavy Atoms 13
NP-Likeness -0.51

Activity Summary

Ki 3 meas. best 6.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nischarin
CHEMBL3923
 Ki 6.29 6.29 512.9 1
Nischarin
CHEMBL5221
 Ki 6.29 6.29 512.9 1
Unchecked
CHEMBL612545
 Ki 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nischarin Ki = 512.86 nM 6.29 Displacement of [3H]clonidine from imidazoline receptor I-1 of bovine chromaffin... 11334568
Nischarin Ki = 512.86 nM 6.29 Binding affinity to I1 imidazoline binding site in Rattus norvegicus (rat) PC12 ... -
Unchecked Ki = 100000.0 nM 4.0 Binding affinity to I2 imidazoline binding site (unknown origin) -

Literature References

PubMed DOI Target Context # Activities
11334568 10.1021/jm001111b Nischarin 1
11334568 10.1021/jm001111b Monoamine oxidase 1
11334568 10.1021/jm001111b Unchecked 1
- 10.1007/s00044-004-0023-9 Unchecked 1
- 10.1007/s00044-004-0023-9 Nischarin 1

Data from ChEMBL 36 via Core Engine