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Compound Detail

CHEMBL2409623

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O=C(O)C(F)(F)F.c1ncc([C@@H]2C[C@H]2CCN2CCOCC2)cc1OC[C@@H]1CCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2409623
Phase Preclinical
Structure Type MOL
InChI Key VFCGCLHYFQQSIR-RLOSDUHESA-N
Parent Compound CHEMBL3039975
Active Moiety CHEMBL3039975
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

317.4
MW (Da)
1.65
ALogP
5
HBA
1
HBD
46.6
PSA (Ų)
0.83
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H28F3N3O4
MW 431.46
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.43

Activity Summary

Ki 6 meas. best 7.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 7.25 7.145 56.1 2
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 7.05 7.05 89.7 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 5.92 5.92 1190.0 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 5.57 5.57 2700.0 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 5.11 5.11 7850.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 56.1 nM 7.25 Displacement of [3H]Epibatidine from rat alpha4beta2 nACHR by liquid scintillati... 23734673
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 89.7 nM 7.05 Displacement of [3H]Epibatidine from rat alpha2beta2 nACHR by liquid scintillati... 23734673
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 91.5 nM 7.04 Displacement of [3H]Epibatidine from alpha4beta2 nACHR in rat forebrain by liqui... 23734673
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 1190.0 nM 5.92 Displacement of [3H]Epibatidine from rat alpha3beta2 nACHR by liquid scintillati... 23734673
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 2700.0 nM 5.57 Displacement of [3H]Epibatidine from rat alpha4beta4 nACHR by liquid scintillati... 23734673
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 7850.0 nM 5.11 Displacement of [3H]Epibatidine from rat alpha2beta4 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; alpha2/beta4 1
23734673 10.1021/jm400510u Neuronal acetylcholine receptor; alpha4/beta4 1
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

Data from ChEMBL 36 via Core Engine