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

CHEMBL2177540

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
CN1C[C@H]2C=C(c3cccnc3)C[C@H](C2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2177540
Phase Preclinical
Structure Type MOL
InChI Key PWXQAVZNBKKQOF-NEPJUHHUSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

214.3
MW (Da)
2.44
ALogP
2
HBA
0
HBD
16.1
PSA (Ų)
0.71
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 C14H18N2
MW 214.31
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness 0.01

Activity Summary

EC50 4 meas. best 5.46
Ki 4 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 8.68 8.68 2.1 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 7.13 7.13 74.0 1
Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3
CHEMBL2109233
 Ki 6.52 6.52 300.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 6.27 6.27 534.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 5.46 5.29 3500.0 2
Unchecked
CHEMBL612545
 EC50 5.42 5.42 3800.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 EC50 5.12 5.12 7531.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 2.1 nM 8.68 Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-... 23025891
Neuronal acetylcholine receptor subunit alpha-7 Ki = 74.0 nM 7.13 Displacement of [3H]epibatidine from human alpha7 nAChR expressed in human HEK/R... 23025891
Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 Ki = 300.0 nM 6.52 Displacement of [125I]epibatidine from human alpha6/alpha3beta2beta3 nAChR expre... 23025891
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 534.0 nM 6.27 Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human ... 23025891
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 3500.0 nM 5.46 Agonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells by w... 23025891
Unchecked EC50 = 3800.0 nM 5.42 Agonist activity at rat alpha7 nAChR T6'S59 mutant expressed in rat GH4C1 cells ... 23025891
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 7531.0 nM 5.12 Agonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells ass... 23025891
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 7664.0 nM 5.12 Agonist activity at human alpha4beta2 nAChR low sensitivity form expressed in hu... 23025891

Literature References

PubMed DOI Target Context # Activities
23025891 10.1021/jm3011299 Neuronal acetylcholine receptor; alpha4/beta2 7
23025891 10.1021/jm3011299 Unchecked 4
23025891 10.1021/jm3011299 Neuronal acetylcholine receptor; alpha3/beta4 3
23025891 10.1021/jm3011299 Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 2
23025891 10.1021/jm3011299 Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 1
23025891 10.1021/jm3011299 Neuronal acetylcholine receptor subunit alpha-7 1

Data from ChEMBL 36 via Core Engine