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Compound Detail

CHEMBL2409635

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

Basic Information

ChEMBL ID CHEMBL2409635
Phase Preclinical
Structure Type MOL
InChI Key KDZMVGBLVIIUIT-UEWIHNIYSA-N
Parent Compound CHEMBL3039910
Active Moiety CHEMBL3039910
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

262.4
MW (Da)
1.70
ALogP
4
HBA
2
HBD
54.4
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 C17H23F3N2O4
MW 376.38
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.80

Activity Summary

Ki 7 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 10.0 10.0 0.1 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 10.0 9.7 0.1 2
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 8.42 8.42 3.8 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 7.05 7.05 88.1 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 6.67 6.67 211.8 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 5.12 5.12 7514.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.1 nM 10.0 Displacement of [3H]Epibatidine from rat alpha4beta2 nACHR by liquid scintillati... 23734673
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 0.1 nM 10.0 Displacement of [3H]Epibatidine from rat alpha2beta2 nACHR by liquid scintillati... 23734673
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.4 nM 9.4 Displacement of [3H]Epibatidine from alpha4beta2 nACHR in rat forebrain by liqui... 23734673
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 3.8 nM 8.42 Displacement of [3H]Epibatidine from rat alpha3beta2 nACHR by liquid scintillati... 23734673
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 88.1 nM 7.05 Displacement of [3H]Epibatidine from rat alpha4beta4 nACHR by liquid scintillati... 23734673
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 211.8 nM 6.67 Displacement of [3H]Epibatidine from rat alpha2beta4 nACHR by liquid scintillati... 23734673
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 7514.0 nM 5.12 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