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Compound Detail

CHEMBL2409637

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FC(F)(F)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2409637
Phase Preclinical
Structure Type MOL
InChI Key QUICBJAOUVXPFA-NPLJWMOXSA-N
Parent Compound CHEMBL3039825
Active Moiety CHEMBL3039825
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

316.3
MW (Da)
2.85
ALogP
4
HBA
1
HBD
43.4
PSA (Ų)
0.84
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 C17H20F6N2O4
MW 430.35
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 0.17

Activity Summary

Ki 7 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 9.1 8.78 0.8 2
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 8.96 8.96 1.1 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 8.38 8.38 4.2 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 7.77 7.77 17.0 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 7.7 7.7 20.2 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 6.21 6.21 612.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.8 nM 9.1 Displacement of [3H]Epibatidine from rat alpha4beta2 nACHR by liquid scintillati... 23734673
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 1.1 nM 8.96 Displacement of [3H]Epibatidine from rat alpha2beta2 nACHR by liquid scintillati... 23734673
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 3.5 nM 8.46 Displacement of [3H]Epibatidine from alpha4beta2 nACHR in rat forebrain by liqui... 23734673
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 4.2 nM 8.38 Displacement of [3H]Epibatidine from rat alpha4beta4 nACHR by liquid scintillati... 23734673
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 17.0 nM 7.77 Displacement of [3H]Epibatidine from rat alpha3beta2 nACHR by liquid scintillati... 23734673
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 20.2 nM 7.7 Displacement of [3H]Epibatidine from rat alpha2beta4 nACHR by liquid scintillati... 23734673
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 612.7 nM 6.21 Displacement of [3H]Epibatidine from rat alpha3beta4 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/beta4 1
23734673 10.1021/jm400510u Neuronal acetylcholine receptor; alpha2/beta4 1
23734673 10.1021/jm400510u Neuronal acetylcholine receptor; alpha3/beta2 1
23734673 10.1021/jm400510u Neuronal acetylcholine receptor; alpha4/beta4 1
23734673 10.1021/jm400510u Neuronal acetylcholine receptor; alpha2/beta2 1

Data from ChEMBL 36 via Core Engine