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Compound Detail

CHEMBL2323569

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Cc1ncc(C#CC2CC2)cc1OC[C@@H]1CCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2323569
Phase Preclinical
Structure Type MOL
InChI Key SPTQZFUOJBUHQA-AWEZNQCLSA-N
12
Targets
33
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

242.3
MW (Da)
1.89
ALogP
3
HBA
1
HBD
34.1
PSA (Ų)
0.82
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H18N2O
MW 242.32
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.09

Activity Summary

Ki 23 meas. best 8.02
IC50 7 meas. best 7.96
EC50 3 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 8.02 8.02 9.6 2
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 8.02 8.02 9.6 1
Unchecked
CHEMBL612545
 Ki 8.02 6.8825 9.6 4
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 IC50 7.96 7.2933 11.0 3
Unchecked
CHEMBL612545
 IC50 7.96 6.4533 11.0 3
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 7.89 7.89 13.0 1
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL2109236
 Ki 7.89 7.89 13.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 6.8 6.8 160.0 2
Unchecked
CHEMBL612545
 EC50 6.8 6.8 160.0 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 6.47 6.47 340.0 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL2109234
 Ki 6.47 6.47 340.0 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907591
 Ki 6.12 6.12 750.0 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 6.12 6.12 750.0 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 5.02 5.02 9600.0 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL2109230
 Ki 5.02 5.02 9600.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 IC50 4.44 4.44 36000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 9.6 nM 8.02 [3H]-Epibatidine Radioligand Binding Assay: Briefly, cultured cells at >80% conf... -
Unchecked Ki = 9.6 nM 8.02 [3H]-Epibatidine Radioligand Binding Assay: Briefly, cultured cells at >80% conf... -
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 9.6 nM 8.02 Displacement of [3H]-Epibatidine from rat alpha4beta2 nACHR expressed in HEK293 ... 23540678
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 9.6 nM 8.02 [3H]-Epibatidine Radioligand Binding Assay: Briefly, cultured cells at >80% conf... -
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 9.6 nM 8.02 [3H]-Epibatidine Radioligand Binding Assay: Briefly, cultured cells at >80% conf... -
Neuronal acetylcholine receptor; alpha4/beta2 IC50 = 11.0 nM 7.96 Functional Assay: IC50(10′): The functional properties of the ligands were deter... -
Unchecked IC50 = 11.0 nM 7.96 Functional Assay: IC50(10′): The functional properties of the ligands were deter... -
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 13.0 nM 7.89 [3H]-Epibatidine Radioligand Binding Assay: Briefly, cultured cells at >80% conf... -
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 13.0 nM 7.89 Displacement of [3H]-Epibatidine from rat alpha2beta2 nACHR expressed in HEK293 ... 23540678
Neuronal acetylcholine receptor; alpha4/beta2 IC50 = 110.0 nM 6.96 Desensitization of human alpha4beta2 nACHR expressed in HEK293 cells assessed as... 23540678
Neuronal acetylcholine receptor; alpha4/beta2 IC50 = 110.0 nM 6.96 Functional Assay: IC50(10′): The functional properties of the ligands were deter... -
Unchecked IC50 = 110.0 nM 6.96 Functional Assay: IC50(10′): The functional properties of the ligands were deter... -
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 160.0 nM 6.8 Functional Assay: The functional properties of the ligands were determined by 86... -
Unchecked EC50 = 160.0 nM 6.8 Functional Assay: The functional properties of the ligands were determined by 86... -
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 160.0 nM 6.8 Agonist activity at human alpha4beta2 nACHR expressed in HEK293 cells assessed a... 23540678
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 340.0 nM 6.47 Displacement of [3H]-Epibatidine from rat alpha3beta2 nACHR expressed in HEK293 ... 23540678
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 340.0 nM 6.47 [3H]-Epibatidine Radioligand Binding Assay: Briefly, cultured cells at >80% conf... -
Unchecked Ki = 340.0 nM 6.47 [3H]-Epibatidine Radioligand Binding Assay: Briefly, cultured cells at >80% conf... -
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 750.0 nM 6.12 Displacement of [3H]-Epibatidine from rat alpha4beta4 nACHR expressed in HEK293 ... 23540678
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 750.0 nM 6.12 [3H]-Epibatidine Radioligand Binding Assay: Briefly, cultured cells at >80% conf... -

Literature References

PubMed DOI Target Context # Activities
23540678 10.1021/jm4000374 Neuronal acetylcholine receptor; alpha4/beta2 4
23540678 10.1021/jm4000374 Neuronal acetylcholine receptor; alpha3/beta4 3
23540678 10.1021/jm4000374 Unchecked 3
23540678 10.1021/jm4000374 Neuronal acetylcholine receptor subunit alpha-7 1
23540678 10.1021/jm4000374 Neuronal acetylcholine receptor; alpha2/beta4 1
23540678 10.1021/jm4000374 Neuronal acetylcholine receptor; alpha4/beta4 1
23540678 10.1021/jm4000374 Neuronal acetylcholine receptor; alpha3/beta2 1
23540678 10.1021/jm4000374 Neuronal acetylcholine receptor; alpha2/beta2 1

Data from ChEMBL 36 via Core Engine