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Compound Detail

CHEMBL2323566

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CCCCC#Cc1cnc(C)c(OC[C@@H]2CCN2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2323566
Phase Preclinical
Structure Type MOL
InChI Key TVQVEBXIMQEOQV-HNNXBMFYSA-N
12
Targets
26
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

258.4
MW (Da)
2.67
ALogP
3
HBA
1
HBD
34.1
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H22N2O
MW 258.36
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.02

Activity Summary

Ki 18 meas. best 7.92
IC50 5 meas. best 7.75
EC50 3 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 7.92 7.92 12.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 7.92 7.92 12.0 1
Unchecked
CHEMBL612545
 Ki 7.92 6.28 12.0 3
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 7.8 7.8 16.0 1
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL2109236
 Ki 7.8 7.8 16.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 IC50 7.75 7.0267 18.0 3
Unchecked
CHEMBL612545
 IC50 7.75 7.25 18.0 2
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 6.51 6.51 310.0 2
Unchecked
CHEMBL612545
 EC50 6.51 6.51 310.0 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 6.41 6.41 390.0 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL2109234
 Ki 6.41 6.41 390.0 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907591
 Ki 5.46 5.46 3500.0 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 5.46 5.46 3500.0 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 4.51 4.51 31000.0 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL2109230
 Ki 4.51 4.51 31000.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 Ki 4.03 4.03 93000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 12.0 nM 7.92 Displacement of [3H]-Epibatidine from rat alpha4beta2 nACHR expressed in HEK293 ... 23540678
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 12.0 nM 7.92 [3H]-Epibatidine Radioligand Binding Assay: Briefly, cultured cells at >80% conf... -
Unchecked Ki = 12.0 nM 7.92 [3H]-Epibatidine Radioligand Binding Assay: Briefly, cultured cells at >80% conf... -
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 16.0 nM 7.8 [3H]-Epibatidine Radioligand Binding Assay: Briefly, cultured cells at >80% conf... -
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 16.0 nM 7.8 Displacement of [3H]-Epibatidine from rat alpha2beta2 nACHR expressed in HEK293 ... 23540678
Neuronal acetylcholine receptor; alpha4/beta2 IC50 = 18.0 nM 7.75 Functional Assay: IC50(10′): The functional properties of the ligands were deter... -
Unchecked IC50 = 18.0 nM 7.75 Functional Assay: IC50(10′): The functional properties of the ligands were deter... -
Neuronal acetylcholine receptor; alpha4/beta2 IC50 = 180.0 nM 6.75 Functional Assay: IC50(10′): The functional properties of the ligands were deter... -
Unchecked IC50 = 180.0 nM 6.75 Functional Assay: IC50(10′): The functional properties of the ligands were deter... -
Neuronal acetylcholine receptor; alpha4/beta2 IC50 = 260.0 nM 6.58 Desensitization of human alpha4beta2 nACHR expressed in HEK293 cells assessed as... 23540678
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 310.0 nM 6.51 Functional Assay: The functional properties of the ligands were determined by 86... -
Unchecked EC50 = 310.0 nM 6.51 Functional Assay: The functional properties of the ligands were determined by 86... -
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 310.0 nM 6.51 Agonist activity at human alpha4beta2 nACHR expressed in HEK293 cells assessed a... 23540678
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 390.0 nM 6.41 Displacement of [3H]-Epibatidine from rat alpha3beta2 nACHR expressed in HEK293 ... 23540678
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 390.0 nM 6.41 [3H]-Epibatidine Radioligand Binding Assay: Briefly, cultured cells at >80% conf... -
Unchecked Ki = 390.0 nM 6.41 [3H]-Epibatidine Radioligand Binding Assay: Briefly, cultured cells at >80% conf... -
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 3500.0 nM 5.46 Displacement of [3H]-Epibatidine from rat alpha4beta4 nACHR expressed in HEK293 ... 23540678
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 3500.0 nM 5.46 [3H]-Epibatidine Radioligand Binding Assay: Briefly, cultured cells at >80% conf... -
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 31000.0 nM 4.51 Displacement of [3H]-Epibatidine from rat alpha2beta4 nACHR expressed in HEK293 ... 23540678
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 31000.0 nM 4.51 [3H]-Epibatidine Radioligand Binding Assay: Briefly, cultured cells at >80% conf... -

Literature References

PubMed DOI Target Context # Activities
23540678 10.1021/jm4000374 Rattus norvegicus 4
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 Mustela putorius furo 2
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