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Compound Detail

CHEMBL487350

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

Basic Information

ChEMBL ID CHEMBL487350
Phase Preclinical
Structure Type MOL
InChI Key HXQRNEONVYUYDG-UHFFFAOYSA-N
Parent Compound CHEMBL1187026
Active Moiety CHEMBL1187026
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

187.3
MW (Da)
1.53
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H23NO6
MW 277.32
Aromatic Rings 0
Heavy Atoms 13
NP-Likeness 0.03

Activity Summary

Ki 6 meas. best 7.52
EC50 2 meas. best 4.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 7.52 7.51 30.0 2
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 6.12 6.11 760.0 2
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 5.1 5.085 7943.3 2
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 EC50 4.62 4.61 24000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 30.0 nM 7.52 Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed... 18989912
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 31.62 nM 7.5 Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed... 18989912
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 760.0 nM 6.12 Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expres... 18989912
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 794.33 nM 6.1 Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expres... 18989912
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 7943.28 nM 5.1 Displacement of [3H]epibatidine from rat recombinant alpha-3-beta-4 nAChR expres... 18989912
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 8500.0 nM 5.07 Displacement of [3H]epibatidine from rat recombinant alpha-3-beta-4 nAChR expres... 18989912
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 24000.0 nM 4.62 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