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Compound Detail

CHEMBL486774

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CC(CCOC(=O)N1CCC1)N(C)C.O=C(O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL486774
Phase Preclinical
Structure Type MOL
InChI Key RYUJPNRVALJASD-UHFFFAOYSA-N
Parent Compound CHEMBL1187013
Active Moiety CHEMBL1187013
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

200.3
MW (Da)
1.17
ALogP
3
HBA
0
HBD
32.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H22N2O6
MW 290.32
Aromatic Rings 0
Heavy Atoms 14
NP-Likeness -0.99

Activity Summary

Ki 8 meas. best 8.3
EC50 2 meas. best 5.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 8.3 8.295 5.0 2
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 7.64 5.55 23.0 4
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 6.72 6.71 190.0 2
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 5.15 5.15 7079.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 5.012 nM 8.3 Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed... 18989912
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 5.1 nM 8.29 Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed... 18989912
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 23.0 nM 7.64 Agonist activity at rat alpha-3-beta-4 nAChR expressed in HEK293 cells by FMP as... 18989912
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 190.0 nM 6.72 Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expres... 18989912
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 199.53 nM 6.7 Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expres... 18989912
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 7100.0 nM 5.15 Agonist activity at human alpha-4-beta-2 nAChR expressed in Xenopus oocytes by t... 18989912
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 7079.46 nM 5.15 Agonist activity at human alpha-4-beta-2 nAChR expressed in Xenopus oocytes by t... 18989912
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 10000.0 nM 5.0 Displacement of [3H]epibatidine from rat recombinant alpha-3-beta-4 nAChR expres... 18989912
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 11000.0 nM 4.96 Displacement of [3H]epibatidine from rat recombinant alpha-3-beta-4 nAChR expres... 18989912
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 25118.86 nM 4.6 Agonist activity at rat alpha-3-beta-4 nAChR expressed in HEK293 cells by FMP as... 18989912

Literature References

PubMed DOI Target Context # Activities
18989912 10.1021/jm701625v Neuronal acetylcholine receptor; alpha3/beta4 8
18989912 10.1021/jm701625v Neuronal acetylcholine receptor; alpha4/beta2 5
18989912 10.1021/jm701625v Neuronal acetylcholine receptor subunit alpha-7 5
18989912 10.1021/jm701625v Neuronal acetylcholine receptor; alpha4/beta4 2

Data from ChEMBL 36 via Core Engine