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Compound Detail

CHEMBL486781

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CC(CCOC(=O)N1CC(F)(F)C1)N(C)C.O=C(O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL486781
Phase Preclinical
Structure Type MOL
InChI Key SXIJPPSVASDXRW-UHFFFAOYSA-N
Parent Compound CHEMBL1187016
Active Moiety CHEMBL1187016
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

236.3
MW (Da)
1.41
ALogP
3
HBA
0
HBD
32.8
PSA (Ų)
0.74
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 C12H20F2N2O6
MW 326.30
Aromatic Rings 0
Heavy Atoms 16
NP-Likeness -0.55

Activity Summary

Ki 8 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 7.24 7.22 58.0 2
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 7.02 4.755 95.0 4
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 5.8 5.8 1584.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 58.0 nM 7.24 Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed... 18989912
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; alpha3/beta4 Ki = 95.0 nM 7.02 Agonist activity at rat alpha-3-beta-4 nAChR expressed in HEK293 cells by FMP as... 18989912
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 1600.0 nM 5.8 Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expres... 18989912
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 1584.89 nM 5.8 Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expres... 18989912
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 100000.0 nM 4.0 Displacement of [3H]epibatidine from rat recombinant alpha-3-beta-4 nAChR expres... 18989912
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 100000.0 nM 4.0 Displacement of [3H]epibatidine from rat recombinant alpha-3-beta-4 nAChR expres... 18989912
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 100000.0 nM 4.0 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