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Compound Detail

CHEMBL40399

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CCC1CCC(NC(C2CC2)C2CC2)=N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL40399
Phase Preclinical
Structure Type MOL
InChI Key NQDICFGINFXQOA-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

206.3
MW (Da)
2.74
ALogP
2
HBA
1
HBD
24.4
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H22N2
MW 206.33
Aromatic Rings 0
Heavy Atoms 15
NP-Likeness -0.21

Activity Summary

Ki 2 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nischarin
CHEMBL3923
 Ki 6.77 6.77 169.8 1
Unchecked
CHEMBL612545
 Ki 6.77 6.77 169.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nischarin Ki = 169.82 nM 6.77 Displacement of [3H]clonidine from imidazoline receptor I-1 of bovine chromaffin... 11334568
Unchecked Ki = 169.82 nM 6.77 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