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Compound Detail

CHEMBL346301

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CN1CCC[C@H]1COc1cncc(C#Cc2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL346301
Phase Preclinical
Structure Type MOL
InChI Key FVKMUNYZQFUOQQ-SFHVURJKSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

292.4
MW (Da)
2.95
ALogP
3
HBA
0
HBD
25.4
PSA (Ų)
0.81
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 C19H20N2O
MW 292.38
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.75

Activity Summary

Ki 7 meas. best 9.8
IC50 1 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 9.8 9.545 0.2 2
Unchecked
CHEMBL612545
 Ki 8.36 6.98 4.4 3
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL2109234
 Ki 8.07 8.07 8.6 1
Nicotinic acetylcholine receptor alpha3/betaX
CHEMBL2111384
 IC50 6.1 6.1 790.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 5.09 5.09 8100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.16 nM 9.8 In vitro ability to displace [3H](-)-cytisine binding to whole rat brain membran... 11266158
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.51 nM 9.29 Inhibition of [3H]epibatidine binding to rat Nicotinic acetylcholine receptor al... 15771418
Unchecked Ki = 4.4 nM 8.36 Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha2... 15771418
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 8.6 nM 8.07 Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha3... 15771418
Unchecked Ki = 500.0 nM 6.3 Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha2... 15771418
Unchecked Ki = 530.0 nM 6.28 Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4... 15771418
Nicotinic acetylcholine receptor alpha3/betaX IC50 = 790.0 nM 6.1 Antagonistic activity against neuronal nicotinic acetylcholine receptor (alpha3-... 11266158
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 8100.0 nM 5.09 Inhibition of [3H]epibatidine binding to rat Nicotinic acetylcholine receptor al... 15771418

Literature References

PubMed DOI Target Context # Activities
15771418 10.1021/jm0492406 Unchecked 4
11266158 10.1016/s0960-894x(01)00030-0 Neuronal acetylcholine receptor; alpha4/beta2 1
11266158 10.1016/s0960-894x(01)00030-0 Nicotinic acetylcholine receptor alpha3/betaX 1
15771418 10.1021/jm0492406 Neuronal acetylcholine receptor; alpha3/beta2 1
15771418 10.1021/jm0492406 Neuronal acetylcholine receptor; alpha3/beta4 1
15771418 10.1021/jm0492406 Neuronal acetylcholine receptor; alpha4/beta2 1

Data from ChEMBL 36 via Core Engine