Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL450405

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1ccccc1CCC1=NCCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL450405
Phase Preclinical
Structure Type MOL
InChI Key MSVQQCPWZLKQQB-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

188.3
MW (Da)
1.93
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 -0.41

Activity Summary

Ki 2 meas. best 8.78
IC50 1 meas. best 5.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.78 7.515 1.7 2
Nischarin
CHEMBL5221
 IC50 5.13 5.13 7360.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 1.68 nM 8.78 Displacement of [3H]2-BFI from Imidazoline receptor 2 in Sprague-Dawley rat whol... 18661965
Unchecked Ki = 557.7 nM 6.25 Displacement of [3H]RX821002 from Adrenergic alpha2 receptor in Sprague-Dawley r... 18661965
Nischarin IC50 = 7360.0 nM 5.13 Displacement of [3H]clonidine from Imidazoline receptor 1 in Sprague-Dawley rat ... 18661965

Literature References

PubMed DOI Target Context # Activities
18661965 10.1021/jm800400k Unchecked 4
18661965 10.1021/jm800400k Mus musculus 2
18661965 10.1021/jm800400k Nischarin 1

Data from ChEMBL 36 via Core Engine