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Compound Detail

CHEMBL2409630

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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 CHEMBL2409630
Phase Preclinical
Structure Type MOL
InChI Key WZLVCXHBPZBGGB-QCCPDHKASA-N
Parent Compound CHEMBL3039968
Active Moiety CHEMBL3039968
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 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 7.89 7.89 12.9 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 7.66 7.36 21.7 2
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 6.33 6.33 472.5 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 5.02 5.02 9475.0 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 5.0 5.0 9959.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 12.9 nM 7.89 Displacement of [3H]Epibatidine from rat alpha2beta2 nACHR by liquid scintillati... 23734673
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 21.7 nM 7.66 Displacement of [3H]Epibatidine from rat alpha4beta2 nACHR by liquid scintillati... 23734673
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 86.6 nM 7.06 Displacement of [3H]Epibatidine from alpha4beta2 nACHR in rat forebrain by liqui... 23734673
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 472.5 nM 6.33 Displacement of [3H]Epibatidine from rat alpha3beta2 nACHR by liquid scintillati... 23734673
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 9475.0 nM 5.02 Displacement of [3H]Epibatidine from rat alpha4beta4 nACHR by liquid scintillati... 23734673
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 9959.0 nM 5.0 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