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Compound Detail

CHEMBL1783878

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C(#C[C@H]1CCCN1)c1cncnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1783878
Phase Preclinical
Structure Type MOL
InChI Key JQXDYXPXGHIREC-AJEXTUDRSA-N
Parent Compound CHEMBL1789699
Active Moiety CHEMBL1789699
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

173.2
MW (Da)
0.58
ALogP
3
HBA
1
HBD
37.8
PSA (Ų)
0.58
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H21N3O8
MW 383.36
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness -0.19

Activity Summary

EC50 3 meas. best 5.92
Ki 3 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nicotinic acetylcholine receptor alpha-4/beta-2
CHEMBL3301382
 Ki 7.52 7.52 30.0 1
Neuronal acetylcholine receptor subunit alpha-6/beta-2
CHEMBL3885611
 Ki 6.47 6.47 340.0 1
Neuronal acetylcholine receptor subunit alpha-4/alpha-6/beta-2/beta-3
CHEMBL3885610
 EC50 5.92 5.92 1200.0 1
Nicotinic acetylcholine receptor alpha-4/beta-2
CHEMBL3301382
 EC50 5.5 5.5 3200.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL3365
 Ki 5.24 5.24 5770.0 1
Neuronal acetylcholine receptor subunit alpha-3/beta-4
CHEMBL3885609
 EC50 4.47 4.47 34000.0 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 = 30.0 nM 7.52 Displacement of [125I]epibatidine from alpha4beta2* nAChR in C57BL/6J mouse cort... 19560354
Neuronal acetylcholine receptor subunit alpha-6/beta-2 Ki = 340.0 nM 6.47 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 = 1200.0 nM 5.92 Activity at alpha6alpha4beta3beta2 nAChR in mouse striatal synaptosomes assessed... 19560354
Nicotinic acetylcholine receptor alpha-4/beta-2 EC50 = 3200.0 nM 5.5 Activity at alpha4beta2*nAChR in mouse striatal synaptosomes assessed as alpha-c... 19560354
Neuronal acetylcholine receptor subunit alpha-7 Ki = 5770.0 nM 5.24 Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in C57BL/6J mouse hip... 19560354
Neuronal acetylcholine receptor subunit alpha-3/beta-4 EC50 = 34000.0 nM 4.47 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