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Compound Detail

CHEMBL2323565

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

Basic Information

ChEMBL ID CHEMBL2323565
Phase Preclinical
Structure Type MOL
InChI Key TVQVEBXIMQEOQV-OAHLLOKOSA-N
7
Targets
19
Activities
1
Assay Types
0
PK Parameters
8
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 19 meas. best 6.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 6.13 6.13 740.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 6.13 6.13 740.0 1
Unchecked
CHEMBL612545
 Ki 6.13 5.785 740.0 2
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 6.01 6.01 970.0 1
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL2109236
 Ki 6.01 6.01 970.0 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 5.44 5.44 3600.0 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL2109234
 Ki 5.44 5.44 3600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 740.0 nM 6.13 Displacement of [3H]-Epibatidine from rat alpha4beta2 nACHR expressed in HEK293 ... 23540678
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 740.0 nM 6.13 [3H]-Epibatidine Radioligand Binding Assay: Briefly, cultured cells at >80% conf... -
Unchecked Ki = 740.0 nM 6.13 [3H]-Epibatidine Radioligand Binding Assay: Briefly, cultured cells at >80% conf... -
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 970.0 nM 6.01 Displacement of [3H]-Epibatidine from rat alpha2beta2 nACHR expressed in HEK293 ... 23540678
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 970.0 nM 6.01 [3H]-Epibatidine Radioligand Binding Assay: Briefly, cultured cells at >80% conf... -
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 3600.0 nM 5.44 Displacement of [3H]-Epibatidine from rat alpha3beta2 nACHR expressed in HEK293 ... 23540678
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 3600.0 nM 5.44 [3H]-Epibatidine Radioligand Binding Assay: Briefly, cultured cells at >80% conf... -
Unchecked Ki = 3600.0 nM 5.44 [3H]-Epibatidine Radioligand Binding Assay: Briefly, cultured cells at >80% conf... -

Literature References

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

Data from ChEMBL 36 via Core Engine