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Compound Detail

CHEMBL563831

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CN1CCC[C@H]1COc1cnc(Cl)c(OCc2ccc(Cl)nc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL563831
Phase Preclinical
Structure Type MOL
InChI Key PLBWSQXHXCLSCU-ZDUSSCGKSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

368.3
MW (Da)
3.84
ALogP
5
HBA
0
HBD
47.5
PSA (Ų)
0.73
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19Cl2N3O2
MW 368.26
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.74

Activity Summary

Ki 6 meas. best 10.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor subunit alpha-2
CHEMBL2584
 Ki 10.51 10.51 0.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 10.26 10.26 0.1 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 9.59 9.59 0.3 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 8.18 8.18 6.6 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 7.85 7.85 14.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 6.5 6.5 320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor subunit alpha-2 Ki = 0.031 nM 10.51 Displacement of [3H]epibatidine from rat alpha2beta2 nicotinic receptor expresse... 19481945
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.055 nM 10.26 Displacement of [3H]epibatidine from rat alpha4beta2 nicotinic receptor expresse... 19481945
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 0.26 nM 9.59 Displacement of [3H]epibatidine from rat alpha3beta2 nicotinic receptor expresse... 19481945
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 6.6 nM 8.18 Displacement of [3H]epibatidine from rat alpha4beta4 nicotinic receptor expresse... 19481945
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 14.0 nM 7.85 Displacement of [3H]epibatidine from rat alpha2beta4 nicotinic receptor expresse... 19481945
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 320.0 nM 6.5 Displacement of [3H]epibatidine from rat alpha3beta4 nicotinic receptor expresse... 19481945

Literature References

PubMed DOI Target Context # Activities
19481945 10.1016/j.bmc.2009.05.021 Neuronal acetylcholine receptor; alpha4/beta2 2
19481945 10.1016/j.bmc.2009.05.021 No relevant target 1
19481945 10.1016/j.bmc.2009.05.021 Neuronal acetylcholine receptor subunit alpha-2 1
19481945 10.1016/j.bmc.2009.05.021 Neuronal acetylcholine receptor; alpha2/beta4 1
19481945 10.1016/j.bmc.2009.05.021 Neuronal acetylcholine receptor; alpha3/beta2 1
19481945 10.1016/j.bmc.2009.05.021 Neuronal acetylcholine receptor; alpha3/beta4 1
19481945 10.1016/j.bmc.2009.05.021 Neuronal acetylcholine receptor; alpha4/beta4 1
19481945 10.1016/j.bmc.2009.05.021 Unchecked 1

Data from ChEMBL 36 via Core Engine