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Compound Detail

CHEMBL2177530

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Clc1ccncc1C1=CC2CNCC(C1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2177530
Phase Preclinical
Structure Type MOL
InChI Key BHFQBHBXODOWRO-UHFFFAOYSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

234.7
MW (Da)
2.75
ALogP
2
HBA
1
HBD
24.9
PSA (Ų)
0.81
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 C13H15ClN2
MW 234.73
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -0.16

Activity Summary

Ki 3 meas. best 8.52
EC50 2 meas. best 6.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 8.52 8.52 3.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 7.48 7.48 33.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 6.89 6.89 128.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 EC50 6.42 6.42 377.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 5.7 5.7 2004.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 3.0 nM 8.52 Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-... 23025891
Neuronal acetylcholine receptor subunit alpha-7 Ki = 33.0 nM 7.48 Displacement of [3H]epibatidine from human alpha7 nAChR expressed in human HEK/R... 23025891
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 128.0 nM 6.89 Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human ... 23025891
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 377.0 nM 6.42 Agonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells ass... 23025891
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 2004.0 nM 5.7 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