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Compound Detail

CHEMBL551062

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

Basic Information

ChEMBL ID CHEMBL551062
Phase Preclinical
Structure Type MOL
InChI Key PLBWSQXHXCLSCU-CYBMUJFWSA-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 9.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 9.07 9.07 0.8 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 8.96 8.96 1.1 1
Neuronal acetylcholine receptor subunit alpha-2
CHEMBL2584
 Ki 8.82 8.82 1.5 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 8.12 8.12 7.6 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 7.66 7.66 22.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 6.46 6.46 350.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 0.85 nM 9.07 Displacement of [3H]epibatidine from rat alpha3beta2 nicotinic receptor expresse... 19481945
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 1.1 nM 8.96 Displacement of [3H]epibatidine from rat alpha4beta2 nicotinic receptor expresse... 19481945
Neuronal acetylcholine receptor subunit alpha-2 Ki = 1.5 nM 8.82 Displacement of [3H]epibatidine from rat alpha2beta2 nicotinic receptor expresse... 19481945
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 7.6 nM 8.12 Displacement of [3H]epibatidine from rat alpha4beta4 nicotinic receptor expresse... 19481945
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 22.0 nM 7.66 Displacement of [3H]epibatidine from rat alpha2beta4 nicotinic receptor expresse... 19481945
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 350.0 nM 6.46 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