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Compound Detail

CHEMBL2179517

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O=C(c1cccnc1)N1CC2CNCC2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2179517
Phase Preclinical
Structure Type MOL
InChI Key OBNXTCCIBTVPPH-UHFFFAOYSA-N
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

217.3
MW (Da)
0.37
ALogP
3
HBA
1
HBD
45.2
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 C12H15N3O
MW 217.27
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -1.19

Activity Summary

Ki 4 meas. best 6.8
EC50 2 meas. best 4.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 6.8 6.8 160.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 6.31 6.31 490.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 5.36 5.36 4400.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 4.7 4.7 20000.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 EC50 4.54 4.54 29000.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 4.52 4.52 30000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 160.0 nM 6.8 Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cor... 22793665
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 490.0 nM 6.31 Displacement of [3H]nicotine from alpha4beta2 nAChR in human SH-EP1 cells after ... 22793665
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 4400.0 nM 5.36 Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO ce... 22793665
Neuronal acetylcholine receptor subunit alpha-7 Ki = 20000.0 nM 4.7 Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells a... 22793665
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 29000.0 nM 4.54 Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as c... 22793665
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 30000.0 nM 4.52 Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium ... 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