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Compound Detail

CHEMBL288139

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CC1CC(NC(C2CC2)C2CC2)=NC1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL288139
Phase Preclinical
Structure Type MOL
InChI Key MMBBLZBWERBHTI-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

206.3
MW (Da)
2.59
ALogP
2
HBA
1
HBD
24.4
PSA (Ų)
0.75
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 C13H22N2
MW 206.33
Aromatic Rings 0
Heavy Atoms 15
NP-Likeness -0.08

Activity Summary

Ki 2 meas. best 6.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nischarin
CHEMBL3923
 Ki 6.27 6.27 537.0 1
Nischarin
CHEMBL5221
 Ki 6.27 6.27 537.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nischarin Ki = 537.03 nM 6.27 Displacement of [3H]clonidine from imidazoline receptor I-1 of bovine chromaffin... 11334568
Nischarin Ki = 537.0 nM 6.27 Displacement of [125I] PIC from I1 imidazoline receptor in rat PC12 cells after ... 25521963

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
25521963 10.1021/jm501456p Nischarin 1
25521963 10.1021/jm501456p Adrenergic receptor alpha-2 1

Data from ChEMBL 36 via Core Engine