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Compound Detail

CHEMBL2409622

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

Basic Information

ChEMBL ID CHEMBL2409622
Phase Preclinical
Structure Type MOL
InChI Key KFBVAZXOIODZST-FWBJMGQWSA-N
Parent Compound CHEMBL3039838
Active Moiety CHEMBL3039838
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

333.4
MW (Da)
2.45
ALogP
5
HBA
2
HBD
72.5
PSA (Ų)
0.76
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H28F3N3O5
MW 447.45
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.12

Activity Summary

Ki 6 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 9.3 9.075 0.5 2
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 9.22 9.22 0.6 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 7.96 7.96 11.1 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 6.8 6.8 158.0 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 6.34 6.34 453.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.5 nM 9.3 Displacement of [3H]Epibatidine from rat alpha4beta2 nACHR by liquid scintillati... 23734673
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 0.6 nM 9.22 Displacement of [3H]Epibatidine from rat alpha2beta2 nACHR by liquid scintillati... 23734673
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 1.4 nM 8.85 Displacement of [3H]Epibatidine from alpha4beta2 nACHR in rat forebrain by liqui... 23734673
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 11.1 nM 7.96 Displacement of [3H]Epibatidine from rat alpha3beta2 nACHR by liquid scintillati... 23734673
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 158.0 nM 6.8 Displacement of [3H]Epibatidine from rat alpha4beta4 nACHR by liquid scintillati... 23734673
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 453.0 nM 6.34 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