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Compound Detail

CHEMBL1783881

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O=C(O)C(F)(F)F.c1cncc(CC2CC3CCN2CC3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1783881
Phase Preclinical
Structure Type MOL
InChI Key WAEBNAPRWKRNPD-UHFFFAOYSA-N
Parent Compound CHEMBL1789658
Active Moiety CHEMBL1789658
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

202.3
MW (Da)
2.11
ALogP
2
HBA
0
HBD
16.1
PSA (Ų)
0.73
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 C15H19F3N2O2
MW 316.32
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -0.35

Activity Summary

Ki 5 meas. best 7.8
EC50 1 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nicotinic acetylcholine receptor alpha-4/beta-2
CHEMBL3301382
 Ki 7.8 7.8 16.0 1
Neuronal acetylcholine receptor subunit alpha-6/beta-2
CHEMBL3885611
 Ki 7.58 6.9067 26.0 3
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL3365
 Ki 6.35 6.35 449.0 1
Neuronal acetylcholine receptor subunit alpha-3/beta-4
CHEMBL3885609
 EC50 5.48 5.48 3300.0 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 = 16.0 nM 7.8 Displacement of [125I]epibatidine from alpha4beta2* nAChR in C57BL/6J mouse cort... 19560354
Neuronal acetylcholine receptor subunit alpha-6/beta-2 Ki = 26.0 nM 7.58 Inhibition of mouse alpha4beta2* nAChR 19560354
Neuronal acetylcholine receptor subunit alpha-6/beta-2 Ki = 85.0 nM 7.07 Displacement of [125I]-alpha-Conotoxin MII from alpha6beta2* nAChR in mouse olfa... 19560354
Neuronal acetylcholine receptor subunit alpha-7 Ki = 449.0 nM 6.35 Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in C57BL/6J mouse hip... 19560354
Neuronal acetylcholine receptor subunit alpha-6/beta-2 Ki = 850.0 nM 6.07 Inhibition of mouse alpha6alpha4beta3beta2 nAChR 19560354
Neuronal acetylcholine receptor subunit alpha-3/beta-4 EC50 = 3300.0 nM 5.48 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 Neuronal acetylcholine receptor subunit alpha-6/beta-2 3
19560354 10.1016/j.bmcl.2009.05.085 Nicotinic acetylcholine receptor alpha-4/beta-2 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-4/alpha-6/beta-2/beta-3 1

Data from ChEMBL 36 via Core Engine