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Compound Detail

CHEMBL3215819

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CN1C2C=C(c3cccnc3)CC1CC2.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3215819
Phase Preclinical
Structure Type MOL
InChI Key IBUANDWSNWOQIC-UHFFFAOYSA-N
Parent Compound CHEMBL370464
Active Moiety CHEMBL370464
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

200.3
MW (Da)
2.33
ALogP
2
HBA
0
HBD
16.1
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 C13H18Cl2N2
MW 273.21
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -0.15

Activity Summary

EC50 3 meas. best 6.7
Ki 3 meas. best 8.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nicotinic acetylcholine receptor alpha-4/beta-2
CHEMBL3301382
 Ki 8.01 8.01 9.8 1
Neuronal acetylcholine receptor subunit alpha-6/beta-2
CHEMBL3885611
 Ki 7.26 7.26 55.0 1
Neuronal acetylcholine receptor subunit alpha-4/alpha-6/beta-2/beta-3
CHEMBL3885610
 EC50 6.7 6.7 200.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL3365
 Ki 5.68 5.68 2110.0 1
Nicotinic acetylcholine receptor alpha-4/beta-2
CHEMBL3301382
 EC50 5.47 5.47 3400.0 1
Neuronal acetylcholine receptor subunit alpha-3/beta-4
CHEMBL3885609
 EC50 4.68 4.68 21000.0 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 = 9.8 nM 8.01 Displacement of [125I]epibatidine from alpha4beta2* nAChR in C57BL/6J mouse cort... 19560354
Neuronal acetylcholine receptor subunit alpha-6/beta-2 Ki = 55.0 nM 7.26 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 = 200.0 nM 6.7 Activity at alpha6alpha4beta3beta2 nAChR in mouse striatal synaptosomes assessed... 19560354
Neuronal acetylcholine receptor subunit alpha-7 Ki = 2110.0 nM 5.68 Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in C57BL/6J mouse hip... 19560354
Nicotinic acetylcholine receptor alpha-4/beta-2 EC50 = 3400.0 nM 5.47 Activity at alpha4beta2*nAChR in mouse striatal synaptosomes assessed as alpha-c... 19560354
Neuronal acetylcholine receptor subunit alpha-3/beta-4 EC50 = 21000.0 nM 4.68 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