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Compound Detail

CHEMBL2179545

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O=C(c1occc1Cl)N1CC2CNCC(C2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2179545
Phase Preclinical
Structure Type MOL
InChI Key WYTGRFGLIURWGC-UHFFFAOYSA-N
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

254.7
MW (Da)
1.61
ALogP
3
HBA
1
HBD
45.5
PSA (Ų)
0.83
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 C12H15ClN2O2
MW 254.72
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.73

Activity Summary

Ki 5 meas. best 7.82
EC50 2 meas. best 4.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 7.82 7.82 15.0 1
Neuronal acetylcholine receptor subunit alpha-4
CHEMBL1882
 Ki 7.54 7.54 29.0 1
Neuronal acetylcholine receptor subunit alpha-4
CHEMBL307
 Ki 7.02 7.02 96.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 6.92 6.92 120.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 5.06 5.06 8700.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 EC50 4.55 4.55 28000.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 4.12 4.12 76000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 15.0 nM 7.82 Displacement of [3H]nicotine from alpha4beta2 nAChR in human SH-EP1 cells after ... 22793665
Neuronal acetylcholine receptor subunit alpha-4 Ki = 29.0 nM 7.54 Radioligand Binding: The binding of [3H]MLA was measured using a modification of... -
Neuronal acetylcholine receptor subunit alpha-4 Ki = 96.0 nM 7.02 Radioligand Binding: The binding of [3H]MLA was measured using a modification of... -
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; alpha3/beta4 Ki = 8700.0 nM 5.06 Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO ce... 22793665
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 28000.0 nM 4.55 Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as c... 22793665
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 76000.0 nM 4.12 Partial agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as ... 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