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Compound Detail

CHEMBL1783883

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C(=C/[C@@H]1CCNC1)\c1cccnc1.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1783883
Phase Preclinical
Structure Type MOL
InChI Key VUVQUOBLAHTPHI-QIMLBAHXSA-N
Parent Compound CHEMBL1789711
Active Moiety CHEMBL1789711
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

174.2
MW (Da)
1.70
ALogP
2
HBA
1
HBD
24.9
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H15F3N2O2
MW 288.27
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness -0.10

Activity Summary

EC50 3 meas. best 6.1
Ki 3 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nicotinic acetylcholine receptor alpha-4/beta-2
CHEMBL3301382
 Ki 7.96 7.96 11.0 1
Neuronal acetylcholine receptor subunit alpha-6/beta-2
CHEMBL3885611
 Ki 6.74 6.74 184.0 1
Neuronal acetylcholine receptor subunit alpha-4/alpha-6/beta-2/beta-3
CHEMBL3885610
 EC50 6.1 6.1 800.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL3365
 Ki 5.5 5.5 3160.0 1
Nicotinic acetylcholine receptor alpha-4/beta-2
CHEMBL3301382
 EC50 5.36 5.36 4400.0 1
Neuronal acetylcholine receptor subunit alpha-3/beta-4
CHEMBL3885609
 EC50 4.8 4.8 16000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nicotinic acetylcholine receptor alpha-4/beta-2 Ki = 11.0 nM 7.96 Displacement of [125I]epibatidine from alpha4beta2* nAChR in C57BL/6J mouse cort... 19560354
Neuronal acetylcholine receptor subunit alpha-6/beta-2 Ki = 184.0 nM 6.74 Displacement of [125I]-alpha-Conotoxin MII from alpha6beta2* nAChR in mouse olfa... 19560354
Neuronal acetylcholine receptor subunit alpha-4/alpha-6/beta-2/beta-3 EC50 = 800.0 nM 6.1 Activity at alpha6alpha4beta3beta2 nAChR in mouse striatal synaptosomes assessed... 19560354
Neuronal acetylcholine receptor subunit alpha-7 Ki = 3160.0 nM 5.5 Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in C57BL/6J mouse hip... 19560354
Nicotinic acetylcholine receptor alpha-4/beta-2 EC50 = 4400.0 nM 5.36 Activity at alpha4beta2*nAChR in mouse striatal synaptosomes assessed as alpha-c... 19560354
Neuronal acetylcholine receptor subunit alpha-3/beta-4 EC50 = 16000.0 nM 4.8 Activity at alpha3beta4* nAChR in mouse interpeduncular nucleus assessed as [3H]... 19560354

Literature References

PubMed DOI Target Context # Activities
19560354 10.1016/j.bmcl.2009.05.085 Nicotinic acetylcholine receptor alpha-4/beta-2 3
19560354 10.1016/j.bmcl.2009.05.085 Neuronal acetylcholine receptor subunit alpha-4/alpha-6/beta-2/beta-3 2
19560354 10.1016/j.bmcl.2009.05.085 Neuronal acetylcholine receptor subunit alpha-3/beta-4 2
19560354 10.1016/j.bmcl.2009.05.085 Unchecked 2
19560354 10.1016/j.bmcl.2009.05.085 Neuronal acetylcholine receptor subunit alpha-7 1
19560354 10.1016/j.bmcl.2009.05.085 Neuronal acetylcholine receptor subunit alpha-6/beta-2 1

Data from ChEMBL 36 via Core Engine