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Compound Detail

CHEMBL2177516

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Clc1ccc(C2=CC3CNCC(C2)C3)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2177516
Phase Preclinical
Structure Type MOL
InChI Key BEXHXBAKDDOWBF-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

235.7
MW (Da)
2.14
ALogP
3
HBA
1
HBD
37.8
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 C12H14ClN3
MW 235.72
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -0.55

Activity Summary

EC50 3 meas. best 7.1
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 7.14 7.14 73.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 7.11 7.11 77.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 7.1 6.66 80.0 2
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 EC50 6.83 6.83 149.0 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 = 73.0 nM 7.14 Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human ... 23025891
Neuronal acetylcholine receptor subunit alpha-7 Ki = 77.0 nM 7.11 Displacement of [3H]epibatidine from human alpha7 nAChR expressed in human HEK/R... 23025891
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 80.0 nM 7.1 Agonist activity at human alpha4beta2 nAChR high sensitivity form expressed in h... 23025891
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 149.0 nM 6.83 Agonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells ass... 23025891
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 595.0 nM 6.22 Agonist activity at human alpha4beta2 nAChR low sensitivity form expressed in hu... 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