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Compound Detail

CHEMBL2409632

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COCC[C@H]1C[C@@H]1c1cncc(O[C@@H]2CCNC2)c1.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2409632
Phase Preclinical
Structure Type MOL
InChI Key VKZXKHMWQCHXSS-DBYOCMSQSA-N
Parent Compound CHEMBL3040071
Active Moiety CHEMBL3040071
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

262.4
MW (Da)
1.96
ALogP
4
HBA
1
HBD
43.4
PSA (Ų)
0.85
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H23F3N2O4
MW 376.38
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.33

Activity Summary

Ki 4 meas. best 8.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 8.21 8.21 6.1 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 7.39 7.215 40.7 2
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 6.72 6.72 191.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 6.1 nM 8.21 Displacement of [3H]Epibatidine from rat alpha2beta2 nACHR by liquid scintillati... 23734673
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 40.7 nM 7.39 Displacement of [3H]Epibatidine from alpha4beta2 nACHR in rat forebrain by liqui... 23734673
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 90.9 nM 7.04 Displacement of [3H]Epibatidine from rat alpha4beta2 nACHR by liquid scintillati... 23734673
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 191.5 nM 6.72 Displacement of [3H]Epibatidine from rat alpha3beta2 nACHR by liquid scintillati... 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; alpha3/beta2 1
23734673 10.1021/jm400510u Neuronal acetylcholine receptor; alpha2/beta2 1
23734673 10.1021/jm400510u Neuronal acetylcholine receptor; alpha3/beta4 1
23734673 10.1021/jm400510u Neuronal acetylcholine receptor; alpha2/beta4 1

Data from ChEMBL 36 via Core Engine