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Compound Detail

CHEMBL1783888

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CN1C2C=C(c3cncnc3)CC1CC2.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1783888
Phase Preclinical
Structure Type MOL
InChI Key VQYDJVHVGPBMIA-UHFFFAOYSA-N
Parent Compound CHEMBL292952
Active Moiety CHEMBL292952
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

201.3
MW (Da)
1.73
ALogP
3
HBA
0
HBD
29.0
PSA (Ų)
0.69
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H16F3N3O2
MW 315.30
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -0.06

Activity Summary

EC50 3 meas. best 7.0
Ki 3 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nicotinic acetylcholine receptor alpha-4/beta-2
CHEMBL3301382
 Ki 8.92 8.92 1.2 1
Neuronal acetylcholine receptor subunit alpha-6/beta-2
CHEMBL3885611
 Ki 7.77 7.77 17.0 1
Neuronal acetylcholine receptor subunit alpha-4/alpha-6/beta-2/beta-3
CHEMBL3885610
 EC50 7.0 7.0 100.0 1
Nicotinic acetylcholine receptor alpha-4/beta-2
CHEMBL3301382
 EC50 5.75 5.75 1800.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL3365
 Ki 5.04 5.04 9100.0 1
Neuronal acetylcholine receptor subunit alpha-3/beta-4
CHEMBL3885609
 EC50 4.39 4.39 41000.0 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 = 1.2 nM 8.92 Displacement of [125I]epibatidine from alpha4beta2* nAChR in C57BL/6J mouse cort... 19560354
Neuronal acetylcholine receptor subunit alpha-6/beta-2 Ki = 17.0 nM 7.77 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 = 100.0 nM 7.0 Activity at alpha6alpha4beta3beta2 nAChR in mouse striatal synaptosomes assessed... 19560354
Nicotinic acetylcholine receptor alpha-4/beta-2 EC50 = 1800.0 nM 5.75 Activity at alpha4beta2*nAChR in mouse striatal synaptosomes assessed as alpha-c... 19560354
Neuronal acetylcholine receptor subunit alpha-7 Ki = 9100.0 nM 5.04 Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in C57BL/6J mouse hip... 19560354
Neuronal acetylcholine receptor subunit alpha-3/beta-4 EC50 = 41000.0 nM 4.39 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