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Compound Detail

CHEMBL2409618

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O=C(O)C(F)(F)F.c1ncc([C@H]2C[C@@H]2CCN2CCCCC2)cc1OC[C@@H]1CCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2409618
Phase Preclinical
Structure Type MOL
InChI Key RFMVQSVBLXBKFT-CDXLQEQJSA-N
Parent Compound CHEMBL3039916
Active Moiety CHEMBL3039916
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

315.5
MW (Da)
2.80
ALogP
4
HBA
1
HBD
37.4
PSA (Ų)
0.84
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 C21H30F3N3O3
MW 429.48
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.23

Activity Summary

Ki 4 meas. best 8.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 8.01 7.98 9.8 2
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 7.82 7.82 15.3 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 6.65 6.65 224.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 9.8 nM 8.01 Displacement of [3H]Epibatidine from alpha4beta2 nACHR in rat forebrain by liqui... 23734673
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 11.3 nM 7.95 Displacement of [3H]Epibatidine from rat alpha4beta2 nACHR by liquid scintillati... 23734673
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 15.3 nM 7.82 Displacement of [3H]Epibatidine from rat alpha2beta2 nACHR by liquid scintillati... 23734673
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 224.0 nM 6.65 Displacement of [3H]Epibatidine from rat alpha3beta2 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/beta2 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/beta4 1
23734673 10.1021/jm400510u Neuronal acetylcholine receptor; alpha2/beta4 1

Data from ChEMBL 36 via Core Engine