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Compound Detail

CHEMBL2409628

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CCN1CCC[C@H]1COc1cncc([C@H]2C[C@@H]2CCOC)c1.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2409628
Phase Preclinical
Structure Type MOL
InChI Key ZJKNZDMTSYSMKT-JSWFFFCJSA-N
Parent Compound CHEMBL3040069
Active Moiety CHEMBL3040069
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

304.4
MW (Da)
3.08
ALogP
4
HBA
0
HBD
34.6
PSA (Ų)
0.74
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H29F3N2O4
MW 418.46
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.15

Activity Summary

Ki 3 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 7.3 7.03 49.5 2
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 6.78 6.78 167.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 49.5 nM 7.3 Displacement of [3H]Epibatidine from rat alpha4beta2 nACHR by liquid scintillati... 23734673
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 167.9 nM 6.78 Displacement of [3H]Epibatidine from rat alpha2beta2 nACHR by liquid scintillati... 23734673
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 173.7 nM 6.76 Displacement of [3H]Epibatidine from alpha4beta2 nACHR in rat forebrain by liqui... 23734673

Literature References

PubMed DOI Target Context # Activities
23734673 10.1021/jm400510u Neuronal acetylcholine receptor; alpha4/beta2 2
23734673 10.1021/jm400510u Neuronal acetylcholine receptor; alpha2/beta2 1
23734673 10.1021/jm400510u Neuronal acetylcholine receptor; alpha4/beta4 1
23734673 10.1021/jm400510u Neuronal acetylcholine receptor; alpha3/beta4 1
23734673 10.1021/jm400510u Neuronal acetylcholine receptor; alpha3/beta2 1
23734673 10.1021/jm400510u Neuronal acetylcholine receptor; alpha2/beta4 1

Data from ChEMBL 36 via Core Engine