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Compound Detail

CHEMBL2179555

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O=C(c1ccc(Cl)o1)N1C[C@H]2CN[C@@H](C2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2179555
Phase Preclinical
Structure Type MOL
InChI Key XLPXWVVFGRJJCY-SFYZADRCSA-N
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

240.7
MW (Da)
1.37
ALogP
3
HBA
1
HBD
45.5
PSA (Ų)
0.81
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 C11H13ClN2O2
MW 240.69
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -0.96

Activity Summary

Ki 4 meas. best 7.8
EC50 2 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 7.8 7.8 16.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 6.92 6.92 120.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 5.52 5.52 3000.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 5.28 5.28 5200.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 EC50 4.85 4.85 14000.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 4.85 4.85 14000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 16.0 nM 7.8 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; alpha4/beta2 EC50 = 3000.0 nM 5.52 Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium ... 22793665
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 5200.0 nM 5.28 Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO ce... 22793665
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 14000.0 nM 4.85 Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as c... 22793665
Neuronal acetylcholine receptor subunit alpha-7 Ki = 14000.0 nM 4.85 Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells a... 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