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Compound Detail

CHEMBL2177524

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Clc1ccc(C2=CC3CNCC(C2)C3)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2177524
Phase Preclinical
Structure Type MOL
InChI Key QCSSDCOJCQOKNU-UHFFFAOYSA-N
3
Targets
6
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)
0.76
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 -0.17

Activity Summary

EC50 3 meas. best 7.8
Ki 3 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 9.4 9.4 0.4 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 8.21 8.21 6.2 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 EC50 7.8 7.8 16.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 7.46 7.365 35.0 2
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 7.41 7.41 39.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.4 nM 9.4 Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-... 23025891
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 6.2 nM 8.21 Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human ... 23025891
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 16.0 nM 7.8 Agonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells ass... 23025891
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 35.0 nM 7.46 Agonist activity at human alpha4beta2 nAChR low sensitivity form expressed in hu... 23025891
Neuronal acetylcholine receptor subunit alpha-7 Ki = 39.0 nM 7.41 Displacement of [3H]epibatidine from human alpha7 nAChR expressed in human HEK/R... 23025891
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 54.0 nM 7.27 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