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Compound Detail

CHEMBL2179551

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N#Cc1ccoc1C(=O)N1CC2CNCC(C2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2179551
Phase Preclinical
Structure Type MOL
InChI Key FUTCURITYYGPTL-UHFFFAOYSA-N
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

245.3
MW (Da)
0.83
ALogP
4
HBA
1
HBD
69.3
PSA (Ų)
0.80
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 C13H15N3O2
MW 245.28
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.96

Activity Summary

Ki 4 meas. best 7.51
EC50 2 meas. best 4.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor subunit alpha-4
CHEMBL1882
 Ki 7.51 7.51 31.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 7.41 7.41 39.0 1
Neuronal acetylcholine receptor subunit alpha-4
CHEMBL307
 Ki 6.96 6.96 110.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 6.55 6.55 280.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 EC50 4.68 4.68 21000.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 4.58 4.58 26000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor subunit alpha-4 Ki = 31.0 nM 7.51 Radioligand Binding: The binding of [3H]MLA was measured using a modification of... -
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 39.0 nM 7.41 Displacement of [3H]nicotine from alpha4beta2 nAChR in human SH-EP1 cells after ... 22793665
Neuronal acetylcholine receptor subunit alpha-4 Ki = 110.0 nM 6.96 Radioligand Binding: The binding of [3H]MLA was measured using a modification of... -
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 280.0 nM 6.55 Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cor... 22793665
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 21000.0 nM 4.68 Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as c... 22793665
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 26000.0 nM 4.58 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