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Compound Detail

CHEMBL2409636

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

Basic Information

ChEMBL ID CHEMBL2409636
Phase Preclinical
Structure Type MOL
InChI Key JRUOBYWJRZGEGZ-NPLJWMOXSA-N
Parent Compound CHEMBL3039974
Active Moiety CHEMBL3039974
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

276.3
MW (Da)
1.79
ALogP
4
HBA
2
HBD
71.5
PSA (Ų)
0.79
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 C17H21F3N2O5
MW 390.36
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.55

Activity Summary

Ki 7 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 9.7 9.25 0.2 2
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 9.3 9.3 0.5 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 7.99 7.99 10.2 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 7.12 7.12 75.7 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 6.5 6.5 318.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 5.37 5.37 4290.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.2 nM 9.7 Displacement of [3H]Epibatidine from rat alpha4beta2 nACHR by liquid scintillati... 23734673
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 0.5 nM 9.3 Displacement of [3H]Epibatidine from rat alpha2beta2 nACHR by liquid scintillati... 23734673
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 1.6 nM 8.8 Displacement of [3H]Epibatidine from alpha4beta2 nACHR in rat forebrain by liqui... 23734673
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 10.2 nM 7.99 Displacement of [3H]Epibatidine from rat alpha3beta2 nACHR by liquid scintillati... 23734673
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 75.7 nM 7.12 Displacement of [3H]Epibatidine from rat alpha4beta4 nACHR by liquid scintillati... 23734673
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 318.0 nM 6.5 Displacement of [3H]Epibatidine from rat alpha2beta4 nACHR by liquid scintillati... 23734673
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 4290.0 nM 5.37 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; alpha4/beta4 1
23734673 10.1021/jm400510u Neuronal acetylcholine receptor; alpha3/beta2 1
23734673 10.1021/jm400510u Neuronal acetylcholine receptor; alpha2/beta2 1

Data from ChEMBL 36 via Core Engine