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Compound Detail

CHEMBL2179959

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C(=C1\CN2CCC1CC2)\c1cccnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2179959
Phase Preclinical
Structure Type MOL
InChI Key WQVOCWHVRYZKFN-MDWZMJQESA-N
2
Targets
5
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

200.3
MW (Da)
2.19
ALogP
2
HBA
0
HBD
16.1
PSA (Ų)
0.69
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 C13H16N2
MW 200.28
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -0.23

Activity Summary

Ki 3 meas. best 8.7
EC50 1 meas. best 5.7
IC50 1 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 8.7 8.46 2.0 2
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 5.8 5.8 1600.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 EC50 5.7 5.7 2000.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 2.0 nM 8.7 Displacement of [3H]methylcarbamylcholine from alpha4beta2 nAChR 22793665
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 6.0 nM 8.22 Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-... 23886687
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 1600.0 nM 5.8 Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO ce... 23352509
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 2000.0 nM 5.7 Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as c... 23352509
Neuronal acetylcholine receptor; alpha3/beta4 IC50 = 10000.0 nM 5.0 Inhibition of human alpha3beta4 nAChR expressed in CHO cells assessed as inhibit... 23352509

Literature References

PubMed DOI Target Context # Activities
23352509 10.1016/j.bmcl.2012.12.054 Neuronal acetylcholine receptor; alpha3/beta4 7
23886687 10.1016/j.bmcl.2013.06.094 Neuronal acetylcholine receptor; alpha4/beta2 6
22793665 10.1021/jm3006542 Neuronal acetylcholine receptor; alpha4/beta2 1

Data from ChEMBL 36 via Core Engine