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Compound Detail

CHEMBL1782074

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C(#C[C@H]1CCCN1)c1cccnc1.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 CHEMBL1782074
Phase Preclinical
Structure Type MOL
InChI Key WFMCRIANBABPQC-DHHYICGYSA-N
Parent Compound CHEMBL1789727
Active Moiety CHEMBL1789727
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

172.2
MW (Da)
1.19
ALogP
2
HBA
1
HBD
24.9
PSA (Ų)
0.59
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 C17H22N2O8
MW 382.37
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness -0.44

Activity Summary

EC50 3 meas. best 6.16
Ki 3 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nicotinic acetylcholine receptor alpha-4/beta-2
CHEMBL3301382
 Ki 7.7 7.7 20.0 1
Neuronal acetylcholine receptor subunit alpha-6/beta-2
CHEMBL3885611
 Ki 6.62 6.62 242.0 1
Neuronal acetylcholine receptor subunit alpha-4/alpha-6/beta-2/beta-3
CHEMBL3885610
 EC50 6.16 6.16 700.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL3365
 Ki 6.13 6.13 733.0 1
Neuronal acetylcholine receptor subunit alpha-3/beta-4
CHEMBL3885609
 EC50 5.25 5.25 5600.0 1
Nicotinic acetylcholine receptor alpha-4/beta-2
CHEMBL3301382
 EC50 4.89 4.89 13000.0 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 = 20.0 nM 7.7 Displacement of [125I]epibatidine from alpha4beta2* nAChR in C57BL/6J mouse cort... 19560354
Neuronal acetylcholine receptor subunit alpha-6/beta-2 Ki = 242.0 nM 6.62 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 = 700.0 nM 6.16 Activity at alpha6alpha4beta3beta2 nAChR in mouse striatal synaptosomes assessed... 19560354
Neuronal acetylcholine receptor subunit alpha-7 Ki = 733.0 nM 6.13 Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in C57BL/6J mouse hip... 19560354
Neuronal acetylcholine receptor subunit alpha-3/beta-4 EC50 = 5600.0 nM 5.25 Activity at alpha3beta4* nAChR in mouse interpeduncular nucleus assessed as [3H]... 19560354
Nicotinic acetylcholine receptor alpha-4/beta-2 EC50 = 13000.0 nM 4.89 Activity at alpha4beta2*nAChR in mouse striatal synaptosomes assessed as alpha-c... 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