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Compound Detail

CHEMBL558513

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Clc1ccc(Oc2cc(OC[C@@H]3CCCN3)cnc2Cl)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL558513
Phase Preclinical
Structure Type MOL
InChI Key ROZDWXUZSYSLTR-JTQLQIEISA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

340.2
MW (Da)
3.71
ALogP
5
HBA
1
HBD
56.3
PSA (Ų)
0.84
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H15Cl2N3O2
MW 340.21
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.52

Activity Summary

Ki 6 meas. best 10.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 10.55 10.55 0.0 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 10.39 10.39 0.0 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 9.31 9.31 0.5 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 8.39 8.39 4.1 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 7.1 7.1 79.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.028 nM 10.55 Displacement of [3H]epibatidine from rat alpha4beta2 nicotinic receptor expresse... 19481945
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 0.041 nM 10.39 Displacement of [3H]epibatidine from rat alpha3beta2 nicotinic receptor expresse... 19481945
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 0.49 nM 9.31 Displacement of [3H]epibatidine from rat alpha4beta4 nicotinic receptor expresse... 19481945
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 4.1 nM 8.39 Displacement of [3H]epibatidine from rat alpha2beta4 nicotinic receptor expresse... 19481945
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 79.0 nM 7.1 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