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Compound Detail

CHEMBL335712

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CO[C@@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@@]23C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL335712
Phase Preclinical
Structure Type MOL
InChI Key ALSKYCOJJPXPFS-CZUORRHYSA-N
10
Targets
20
Activities
3
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

275.4
MW (Da)
1.81
ALogP
4
HBA
0
HBD
38.8
PSA (Ų)
0.54
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 C16H21NO3
MW 275.35
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness 2.83

Activity Summary

IC50 9 meas. best 5.8
EC50 8 meas. best 7.52
Ki 3 meas. best 10.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 10.4 10.4 0.0 1
Rattus norvegicus
CHEMBL376
 EC50 7.52 7.52 30.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 Ki 6.83 6.83 148.0 1
Acetylcholine receptor
CHEMBL2096975
 Ki 6.5 6.5 314.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 EC50 6.43 6.295 370.0 2
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL2109234
 IC50 5.8 4.93 1600.0 2
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 5.73 5.73 1870.0 1
Unchecked
CHEMBL612545
 IC50 5.44 5.145 3600.0 2
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL2109230
 IC50 5.29 4.765 5100.0 2
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 EC50 5.05 5.05 8900.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 EC50 4.71 4.71 19600.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 IC50 4.37 4.37 43000.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 IC50 4.01 4.01 98000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.04 nM 10.4 Binding potency for Nicotinic acetylcholine receptor alpha4-beta2 (rat brain) 9435889
Rattus norvegicus EC50 = 30.0 nM 7.52 Compound was evaluated for functional potencies and efficacies at rat nAChR subt... 9435889
Neuronal acetylcholine receptor subunit alpha-7 Ki = 148.0 nM 6.83 Binding potency for Nicotinic acetylcholine receptor alpha-7 (rat brain) 9435889
Acetylcholine receptor Ki = 314.0 nM 6.5 Binding potency for nAChR subtype Alpha-1-beta-1-delta gamma(torpedo) 9435889
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 370.0 nM 6.43 Compound was evaluated for functional potencies and efficacies at rat Nicotinic ... 9435889
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 700.0 nM 6.16 Functional potency for Nicotinic acetylcholine receptor alpha4-beta2 (rat brain) 9435889
Neuronal acetylcholine receptor; alpha3/beta2 IC50 = 1600.0 nM 5.8 Inhibitory concentration against Nicotinic acetylcholine receptor alpha3-beta2 e... 16033252
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 1870.0 nM 5.73 Compound was evaluated for functional potencies and efficacies at human Nicotini... 9435889
Unchecked IC50 = 3600.0 nM 5.44 Inhibitory concentration against Nicotinic acetylcholine receptor alpha2-beta4 e... 16033252
Neuronal acetylcholine receptor; alpha2/beta4 IC50 = 5100.0 nM 5.29 Inhibitory concentration against Nicotinic acetylcholine receptor alpha2-beta4 16033252
Neuronal acetylcholine receptor subunit alpha-7 EC50 = 8900.0 nM 5.05 Functional potency for Nicotinic acetylcholine receptor alpha-7 (rat brain) 9435889
Unchecked IC50 = 14000.0 nM 4.85 Inhibitory concentration against Nicotinic acetylcholine receptor alpha3-beta4 e... 16033252
Neuronal acetylcholine receptor subunit alpha-7 EC50 = 19600.0 nM 4.71 Compound was evaluated for functional potencies and efficacies at human Nicotini... 9435889
Neuronal acetylcholine receptor; alpha3/beta4 IC50 = 43000.0 nM 4.37 Inhibitory concentration against Nicotinic acetylcholine receptor alpha3-beta4 16033252
Neuronal acetylcholine receptor; alpha2/beta4 IC50 = 57000.0 nM 4.24 Inhibitory concentration against Nicotinic acetylcholine receptor alpha2-beta4 16033252
Neuronal acetylcholine receptor; alpha3/beta2 IC50 = 87000.0 nM 4.06 Inhibitory concentration against Nicotinic acetylcholine receptor alpha3-beta2 16033252
Neuronal acetylcholine receptor subunit alpha-7 IC50 = 98000.0 nM 4.01 Inhibitory concentration against Nicotinic acetylcholine receptor alpha 7 16033252

Literature References

PubMed DOI Target Context # Activities
9435889 10.1021/jm970377o Neuronal acetylcholine receptor; alpha4/beta2 4
9435889 10.1021/jm970377o Unchecked 4
9435889 10.1021/jm970377o Neuronal acetylcholine receptor subunit alpha-7 3
16033252 10.1021/jm040219e Neuronal acetylcholine receptor; alpha4/beta4 3
16033252 10.1021/jm040219e Neuronal acetylcholine receptor; alpha4/beta2 3
16033252 10.1021/jm040219e Neuronal acetylcholine receptor; alpha3/beta2 2
16033252 10.1021/jm040219e Neuronal acetylcholine receptor; alpha3/beta4 2
16033252 10.1021/jm040219e Neuronal acetylcholine receptor subunit alpha-7 2
16033252 10.1021/jm040219e Unchecked 2
16033252 10.1021/jm040219e Neuronal acetylcholine receptor; alpha2/beta4 2
9435889 10.1021/jm970377o Acetylcholine receptor 1
9435889 10.1021/jm970377o Acetylcholine receptor subunit delta 1
9435889 10.1021/jm970377o Neuronal acetylcholine receptor 1
9435889 10.1021/jm970377o Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine