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Compound Detail

CHEMBL2179539

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Cc1ccoc1C(=O)N1CC2CNCC2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2179539
Phase Preclinical
Structure Type MOL
InChI Key XCORZZYKCQYSQJ-UHFFFAOYSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

220.3
MW (Da)
0.88
ALogP
3
HBA
1
HBD
45.5
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 C12H16N2O2
MW 220.27
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -0.74

Activity Summary

Ki 7 meas. best 7.66
EC50 2 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 7.66 7.66 22.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 7.5 7.5 32.0 1
Neuronal acetylcholine receptor subunit alpha-4
CHEMBL307
 Ki 7.36 7.36 44.0 1
Neuronal acetylcholine receptor subunit alpha-4
CHEMBL1882
 Ki 7.27 7.27 54.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 5.66 5.66 2200.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 5.43 5.43 3700.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 4.85 4.85 14000.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 EC50 4.64 4.64 23000.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 Ki 4.6 4.6 25000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 22.0 nM 7.66 Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cor... 22793665
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 32.0 nM 7.5 Displacement of [3H]nicotine from alpha4beta2 nAChR in human SH-EP1 cells after ... 22793665
Neuronal acetylcholine receptor subunit alpha-4 Ki = 44.0 nM 7.36 Radioligand Binding: The binding of [3H]MLA was measured using a modification of... -
Neuronal acetylcholine receptor subunit alpha-4 Ki = 54.0 nM 7.27 Radioligand Binding: The binding of [3H]MLA was measured using a modification of... -
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 2200.0 nM 5.66 Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO ce... 22793665
Neuronal acetylcholine receptor subunit alpha-7 Ki = 3700.0 nM 5.43 Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells a... 22793665
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 14000.0 nM 4.85 Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium ... 22793665
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 23000.0 nM 4.64 Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as c... 22793665
Neuronal acetylcholine receptor subunit alpha-7 Ki = 25000.0 nM 4.6 Radioligand Binding: The binding of [3H]MLA was measured using a modification of... -

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