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Compound Detail

CHEMBL2179549

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N#Cc1ccc(C(=O)N2CC3CNCC(C3)C2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2179549
Phase Preclinical
Structure Type MOL
InChI Key VTZZSDWXGJOEAU-UHFFFAOYSA-N
3
Targets
5
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 -1.01

Activity Summary

Ki 3 meas. best 8.1
EC50 2 meas. best 5.15

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; alpha4/beta2
CHEMBL1907596
 Ki 7.11 7.11 78.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 5.15 5.15 7100.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 4.68 4.68 21000.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 EC50 4.47 4.47 34000.0 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; alpha4/beta2 Ki = 78.0 nM 7.11 Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cor... 22793665
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 7100.0 nM 5.15 Partial agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as ... 22793665
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 21000.0 nM 4.68 Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO ce... 22793665
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 34000.0 nM 4.47 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