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

CHEMBL2179536

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
N#Cc1coc(C(=O)N2CC3CNCC3C2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2179536
Phase Preclinical
Structure Type MOL
InChI Key FEXICIZLMMJVEY-UHFFFAOYSA-N
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

231.2
MW (Da)
0.44
ALogP
4
HBA
1
HBD
69.3
PSA (Ų)
0.76
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 C12H13N3O2
MW 231.25
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -1.02

Activity Summary

Ki 4 meas. best 7.57
EC50 2 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 7.57 7.57 27.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 6.92 6.92 120.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 5.07 5.07 8600.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 5.06 5.06 8700.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 4.96 4.96 11000.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 EC50 4.51 4.51 31000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 27.0 nM 7.57 Displacement of [3H]nicotine from alpha4beta2 nAChR in human SH-EP1 cells after ... 22793665
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 120.0 nM 6.92 Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cor... 22793665
Neuronal acetylcholine receptor subunit alpha-7 Ki = 8600.0 nM 5.07 Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells a... 22793665
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 8700.0 nM 5.06 Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO ce... 22793665
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 11000.0 nM 4.96 Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium ... 22793665
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 31000.0 nM 4.51 Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as c... 22793665

Literature References

PubMed DOI Target Context # Activities
22793665 10.1021/jm3006542 Neuronal acetylcholine receptor; alpha4/beta2 4
22793665 10.1021/jm3006542 Neuronal acetylcholine receptor; alpha3/beta4 3
22793665 10.1021/jm3006542 Neuronal acetylcholine receptor subunit alpha-7 1

Data from ChEMBL 36 via Core Engine