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Compound Detail

CHEMBL2409634

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

Basic Information

ChEMBL ID CHEMBL2409634
Phase Preclinical
Structure Type MOL
InChI Key JCSNUYYPZQHKKR-GYBQEXSMSA-N
Parent Compound CHEMBL3040072
Active Moiety CHEMBL3040072
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

234.3
MW (Da)
0.92
ALogP
4
HBA
2
HBD
54.4
PSA (Ų)
0.80
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H19F3N2O4
MW 348.32
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 0.82

Activity Summary

Ki 7 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 9.7 9.7 0.2 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 9.7 9.425 0.2 2
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 8.55 8.55 2.8 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 7.11 7.11 78.1 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 6.63 6.63 233.4 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 5.21 5.21 6119.0 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 = 0.2 nM 9.7 Displacement of [3H]Epibatidine from rat alpha2beta2 nACHR by liquid scintillati... 23734673
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.7 nM 9.15 Displacement of [3H]Epibatidine from alpha4beta2 nACHR in rat forebrain by liqui... 23734673
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 2.8 nM 8.55 Displacement of [3H]Epibatidine from rat alpha3beta2 nACHR by liquid scintillati... 23734673
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 78.1 nM 7.11 Displacement of [3H]Epibatidine from rat alpha4beta4 nACHR by liquid scintillati... 23734673
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 233.4 nM 6.63 Displacement of [3H]Epibatidine from rat alpha2beta4 nACHR by liquid scintillati... 23734673
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 6119.0 nM 5.21 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; alpha2/beta2 1
23734673 10.1021/jm400510u Neuronal acetylcholine receptor; alpha4/beta4 1
23734673 10.1021/jm400510u Neuronal acetylcholine receptor; alpha3/beta2 1

Data from ChEMBL 36 via Core Engine