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Compound Detail

CHEMBL442890

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

Basic Information

ChEMBL ID CHEMBL442890
Phase Preclinical
Structure Type MOL
InChI Key CIYNASXURUGRSJ-UHFFFAOYSA-N
Parent Compound CHEMBL1185947
Active Moiety CHEMBL1185947
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

159.2
MW (Da)
0.89
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.57
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 C10H19NO6
MW 249.26
Aromatic Rings 0
Heavy Atoms 11
NP-Likeness 0.21

Activity Summary

Ki 6 meas. best 7.2
EC50 2 meas. best 4.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 7.2 7.195 63.1 2
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 6.43 6.415 370.0 2
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 5.4 5.395 3981.1 2
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 EC50 4.64 4.62 23000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 63.1 nM 7.2 Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed... 18989912
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 65.0 nM 7.19 Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed... 18989912
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 370.0 nM 6.43 Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expres... 18989912
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 398.11 nM 6.4 Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expres... 18989912
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 3981.07 nM 5.4 Displacement of [3H]epibatidine from rat recombinant alpha-3-beta-4 nAChR expres... 18989912
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 4100.0 nM 5.39 Displacement of [3H]epibatidine from rat recombinant alpha-3-beta-4 nAChR expres... 18989912
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 23000.0 nM 4.64 Agonist activity at rat alpha-3-beta-4 nAChR expressed in HEK293 cells by FMP as... 18989912
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 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 5
18989912 10.1021/jm701625v Neuronal acetylcholine receptor; alpha4/beta2 2
18989912 10.1021/jm701625v Neuronal acetylcholine receptor; alpha4/beta4 2
18989912 10.1021/jm701625v Neuronal acetylcholine receptor subunit alpha-7 2

Data from ChEMBL 36 via Core Engine