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Compound Detail

CHEMBL2177521

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N#Cc1ccncc1C1=CC2CNCC(C1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2177521
Phase Preclinical
Structure Type MOL
InChI Key CHUVPNWRFUBJRL-UHFFFAOYSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

225.3
MW (Da)
1.97
ALogP
3
HBA
1
HBD
48.7
PSA (Ų)
0.79
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 C14H15N3
MW 225.30
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.32

Activity Summary

Ki 3 meas. best 8.55
EC50 2 meas. best 6.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 8.55 8.55 2.8 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 6.99 6.99 103.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 EC50 6.78 6.78 166.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 6.48 6.48 330.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 5.49 5.49 3250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 2.8 nM 8.55 Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-... 23025891
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 103.0 nM 6.99 Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human ... 23025891
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 166.0 nM 6.78 Agonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells ass... 23025891
Neuronal acetylcholine receptor subunit alpha-7 Ki = 330.0 nM 6.48 Displacement of [3H]epibatidine from human alpha7 nAChR expressed in human HEK/R... 23025891
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 3250.0 nM 5.49 Agonist activity at human alpha4beta2 nAChR high sensitivity form expressed in h... 23025891

Literature References

PubMed DOI Target Context # Activities
23025891 10.1021/jm3011299 Neuronal acetylcholine receptor; alpha4/beta2 5
23025891 10.1021/jm3011299 Neuronal acetylcholine receptor; alpha3/beta4 3
23025891 10.1021/jm3011299 Neuronal acetylcholine receptor subunit alpha-7 1

Data from ChEMBL 36 via Core Engine