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Compound Detail

CHEMBL2179516

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Cc1ncoc1C(=O)N1CC2CNCC2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2179516
Phase Preclinical
Structure Type MOL
InChI Key ILRKKMGSYJDPCB-UHFFFAOYSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

221.3
MW (Da)
0.27
ALogP
4
HBA
1
HBD
58.4
PSA (Ų)
0.74
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 C11H15N3O2
MW 221.26
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -0.96

Activity Summary

Ki 7 meas. best 8.1
EC50 2 meas. best 5.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 8.1 8.1 8.0 1
Neuronal acetylcholine receptor subunit alpha-4
CHEMBL1882
 Ki 8.04 8.04 9.2 1
Neuronal acetylcholine receptor subunit alpha-4
CHEMBL307
 Ki 7.82 7.82 15.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 7.22 7.22 60.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 5.23 5.23 5900.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 5.17 5.17 6800.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 4.66 4.66 22000.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 EC50 4.48 4.48 33000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 8.0 nM 8.1 Displacement of [3H]nicotine from alpha4beta2 nAChR in human SH-EP1 cells after ... 22793665
Neuronal acetylcholine receptor subunit alpha-4 Ki = 9.2 nM 8.04 Radioligand Binding: The binding of [3H]MLA was measured using a modification of... -
Neuronal acetylcholine receptor subunit alpha-4 Ki = 15.0 nM 7.82 Radioligand Binding: The binding of [3H]MLA was measured using a modification of... -
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 60.0 nM 7.22 Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cor... 22793665
Neuronal acetylcholine receptor subunit alpha-7 Ki = 5900.0 nM 5.23 Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells a... 22793665
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 6800.0 nM 5.17 Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium ... 22793665
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 22000.0 nM 4.66 Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO ce... 22793665
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 33000.0 nM 4.48 Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as c... 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