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Compound Detail

CHEMBL5979974

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COc1cc2c(cc1OC)CN([C@@H](C)CCc1ccc(Cl)c(Cl)c1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5979974
Phase Preclinical
Structure Type MOL
InChI Key QOXCLDKXSCBOOF-ZDUSSCGKSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

380.3
MW (Da)
5.35
ALogP
3
HBA
0
HBD
21.7
PSA (Ų)
0.67
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23Cl2NO2
MW 380.32
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.55

Activity Summary

Ki 8 meas. best 9.24
IC50 1 meas. best 6.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 9.24 9.24 0.6 3
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 9.24 9.24 0.6 1
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 9.17 9.17 0.7 3
Unchecked
CHEMBL612545
 Ki 9.17 9.17 0.7 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 6.18 6.18 660.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 0.57 nM 9.24 Competitive Radioligand Binding Assay 2: The affinity of candidate sigma-2 ligan... -
Sigma non-opioid intracellular receptor 1 Ki = 0.57 nM 9.24 Radioligand Binding Assay: Radioligand binding assays for Sigma-1 receptors and ... -
Sigma non-opioid intracellular receptor 1 Ki = 0.57 nM 9.24 Competitive Radioligand Binding Assay: Radioligand binding assays for Sigma-1 re... -
Sigma non-opioid intracellular receptor 1 Ki = 0.57 nM 9.24 Competitive Radioligand Binding Assay: The affinity of candidate sigma-2 ligand ... -
Sigma intracellular receptor 2 Ki = 0.67 nM 9.17 Competitive Radioligand Binding Assay 2: The affinity of candidate sigma-2 ligan... -
Sigma intracellular receptor 2 Ki = 0.67 nM 9.17 Radioligand Binding Assay: Radioligand binding assays for Sigma-1 receptors and ... -
Sigma intracellular receptor 2 Ki = 0.67 nM 9.17 Competitive Radioligand Binding Assay: Radioligand binding assays for Sigma-1 re... -
Unchecked Ki = 0.67 nM 9.17 Competitive Radioligand Binding Assay: The affinity of candidate sigma-2 ligand ... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 660.0 nM 6.18 In Vitro Toxicity: Representative sigma-2 antagonists test compounds do not indu... -

Data from ChEMBL 36 via Core Engine