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Compound Detail

CHEMBL40337

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CC1CCC(NC(C2CC2)C2CC2)=N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL40337
Phase Preclinical
Structure Type MOL
InChI Key GCFYIKRFABSZFT-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

192.3
MW (Da)
2.35
ALogP
2
HBA
1
HBD
24.4
PSA (Ų)
0.73
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 C12H20N2
MW 192.31
Aromatic Rings 0
Heavy Atoms 14
NP-Likeness -0.22

Activity Summary

Ki 2 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nischarin
CHEMBL3923
 Ki 5.8 5.8 1584.9 1
Unchecked
CHEMBL612545
 Ki 5.8 5.8 1584.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nischarin Ki = 1584.89 nM 5.8 Displacement of [3H]clonidine from imidazoline receptor I-1 of bovine chromaffin... 11334568
Unchecked Ki = 1584.89 nM 5.8 Displacement of [3H]-clonidine from Imidazoline-1 receptor in bovine chromaffin ... 27265687

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
27265687 10.1016/j.bmc.2016.05.043 Unchecked 1

Data from ChEMBL 36 via Core Engine