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Compound Detail

CHEMBL2409633

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COCC[C@@H]1C[C@H]1c1cncc(OC[C@@H]2CCCN2C)c1.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2409633
Phase Preclinical
Structure Type MOL
InChI Key WZLVCXHBPZBGGB-DGVZIRGRSA-N
Parent Compound CHEMBL3039832
Active Moiety CHEMBL3039832
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

290.4
MW (Da)
2.69
ALogP
4
HBA
0
HBD
34.6
PSA (Ų)
0.77
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 C19H27F3N2O4
MW 404.43
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 0.09

Activity Summary

Ki 6 meas. best 8.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 8.48 8.14 3.3 2
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 8.46 8.46 3.5 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 6.86 6.86 137.3 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 6.63 6.63 234.1 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 6.26 6.26 546.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 3.3 nM 8.48 Displacement of [3H]Epibatidine from rat alpha4beta2 nACHR by liquid scintillati... 23734673
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 3.5 nM 8.46 Displacement of [3H]Epibatidine from rat alpha2beta2 nACHR by liquid scintillati... 23734673
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 15.7 nM 7.8 Displacement of [3H]Epibatidine from alpha4beta2 nACHR in rat forebrain by liqui... 23734673
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 137.3 nM 6.86 Displacement of [3H]Epibatidine from rat alpha3beta2 nACHR by liquid scintillati... 23734673
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 234.1 nM 6.63 Displacement of [3H]Epibatidine from rat alpha4beta4 nACHR by liquid scintillati... 23734673
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 546.6 nM 6.26 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