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Compound Detail

CHEMBL2409621

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CCOC(=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 CHEMBL2409621
Phase Preclinical
Structure Type MOL
InChI Key VWXJBPIZEPMKGG-SAJNASKISA-N
Parent Compound CHEMBL3039908
Active Moiety CHEMBL3039908
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

319.4
MW (Da)
2.06
ALogP
5
HBA
2
HBD
72.5
PSA (Ų)
0.77
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 C19H26F3N3O5
MW 433.43
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.16

Activity Summary

Ki 7 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 9.4 9.2 0.4 2
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 9.3 9.3 0.5 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 8.05 8.05 8.9 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 6.9 6.9 125.0 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 6.69 6.69 203.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 5.05 5.05 8830.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.4 nM 9.4 Displacement of [3H]Epibatidine from rat alpha4beta2 nACHR by liquid scintillati... 23734673
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 0.5 nM 9.3 Displacement of [3H]Epibatidine from rat alpha2beta2 nACHR by liquid scintillati... 23734673
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 1.0 nM 9.0 Displacement of [3H]Epibatidine from alpha4beta2 nACHR in rat forebrain by liqui... 23734673
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 8.9 nM 8.05 Displacement of [3H]Epibatidine from rat alpha3beta2 nACHR by liquid scintillati... 23734673
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 125.0 nM 6.9 Displacement of [3H]Epibatidine from rat alpha4beta4 nACHR by liquid scintillati... 23734673
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 203.0 nM 6.69 Displacement of [3H]Epibatidine from rat alpha2beta4 nACHR by liquid scintillati... 23734673
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 8830.0 nM 5.05 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; alpha4/beta4 1
23734673 10.1021/jm400510u Neuronal acetylcholine receptor; alpha3/beta2 1
23734673 10.1021/jm400510u Neuronal acetylcholine receptor; alpha2/beta2 1

Data from ChEMBL 36 via Core Engine