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Compound Detail

CHEMBL1202079

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CC1CN(C(=O)OCCC(C)N(C)C)C1.O=C(O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1202079
Phase Preclinical
Structure Type MOL
InChI Key NXVLXTFDBDRYLD-UHFFFAOYSA-N
Parent Compound CHEMBL486779
Active Moiety CHEMBL486779
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

214.3
MW (Da)
1.41
ALogP
3
HBA
0
HBD
32.8
PSA (Ų)
0.71
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 C13H24N2O6
MW 304.34
Aromatic Rings 0
Heavy Atoms 15
NP-Likeness -0.79

Activity Summary

Ki 8 meas. best 8.7
EC50 2 meas. best 4.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 8.7 8.69 2.0 2
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 7.32 5.215 48.0 4
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 6.6 6.59 251.2 2
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 4.07 4.07 85000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 1.995 nM 8.7 Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed... 18989912
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 2.1 nM 8.68 Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed... 18989912
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 48.0 nM 7.32 Agonist activity at rat alpha-3-beta-4 nAChR expressed in HEK293 cells by FMP as... 18989912
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 251.19 nM 6.6 Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expres... 18989912
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 260.0 nM 6.58 Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expres... 18989912
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 23000.0 nM 4.64 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 Displacement of [3H]epibatidine from rat recombinant alpha-3-beta-4 nAChR expres... 18989912
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 50118.72 nM 4.3 Agonist activity at rat alpha-3-beta-4 nAChR expressed in HEK293 cells by FMP as... 18989912
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 85000.0 nM 4.07 Agonist activity at human alpha-4-beta-2 nAChR expressed in Xenopus oocytes by t... 18989912
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 85113.8 nM 4.07 Agonist activity at human alpha-4-beta-2 nAChR expressed in Xenopus oocytes by t... 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
18989912 10.1021/jm701625v Unchecked 1

Data from ChEMBL 36 via Core Engine