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

CHEMBL56358

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
Nc1ccc(C2CC3CCC2N3)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL56358
Phase Preclinical
Structure Type MOL
InChI Key HCTDOSGJQLYVRP-UHFFFAOYSA-N
7
Targets
12
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

189.3
MW (Da)
1.27
ALogP
3
HBA
2
HBD
50.9
PSA (Ų)
0.70
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H15N3
MW 189.26
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness 1.82

Activity Summary

Ki 9 meas. best 10.21
EC50 3 meas. best 5.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 10.21 10.21 0.1 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 10.11 10.11 0.1 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 9.46 9.08 0.3 3
Unchecked
CHEMBL612545
 Ki 8.89 8.89 1.3 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 8.46 8.46 3.5 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 8.37 8.37 4.3 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 8.14 8.14 7.2 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 EC50 5.74 5.74 1840.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 EC50 5.49 5.49 3240.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 EC50 5.12 5.12 7600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 0.062 nM 10.21 Binding affinity towards rat alpha2-beta2 neuronal nAChR expressed in Xenopus oo... 15050621
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 0.077 nM 10.11 Binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta2 expre... 15050621
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.35 nM 9.46 Binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta2 expre... 15050621
Unchecked Ki = 1.3 nM 8.89 Inhibition of [3H]epibatidine binding at the alpha beta nicotinic AChR in male r... 11708907
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 1.3 nM 8.89 Inhibition of [3H]epibatidine binding at the nicotinic acetylcholine receptor al... 11405659
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 1.3 nM 8.89 Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4... 15050621
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 3.5 nM 8.46 Binding affinity towards rat Nicotinic acetylcholine receptor alpha2-beta4 expre... 15050621
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 4.3 nM 8.37 Binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta4 expre... 15050621
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 7.2 nM 8.14 Binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta4 expre... 15050621
Neuronal acetylcholine receptor; alpha4/beta4 EC50 = 1840.0 nM 5.74 Functional potency measured as stimulation at rat Nicotinic acetylcholine recept... 15050621
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 3240.0 nM 5.49 Functional potency measured as stimulation at rat Nicotinic acetylcholine recept... 15050621
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 7600.0 nM 5.12 Functional potency measured as stimulation at rat Nicotinic acetylcholine recept... 15050621

Literature References

PubMed DOI Target Context # Activities
15050621 10.1016/j.bmcl.2004.02.007 Neuronal acetylcholine receptor; alpha4/beta2 4
15050621 10.1016/j.bmcl.2004.02.007 Neuronal acetylcholine receptor; alpha3/beta4 3
15050621 10.1016/j.bmcl.2004.02.007 Neuronal acetylcholine receptor; alpha4/beta4 3
11708907 10.1021/jm015561v Unchecked 1
11405659 10.1021/jm0100178 Neuronal acetylcholine receptor; alpha4/beta2 1
11405659 10.1021/jm0100178 Unchecked 1
11405659 10.1021/jm0100178 Mus musculus 1
15050621 10.1016/j.bmcl.2004.02.007 Mus musculus 1
15050621 10.1016/j.bmcl.2004.02.007 Neuronal acetylcholine receptor; alpha2/beta2 1
15050621 10.1016/j.bmcl.2004.02.007 Neuronal acetylcholine receptor; alpha2/beta4 1
15050621 10.1016/j.bmcl.2004.02.007 Neuronal acetylcholine receptor; alpha3/beta2 1

Data from ChEMBL 36 via Core Engine