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Compound Detail

CHEMBL4853196

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

Basic Information

ChEMBL ID CHEMBL4853196
Phase Preclinical
Structure Type MOL
InChI Key QOXCLDKXSCBOOF-CYBMUJFWSA-N
5
Targets
11
Activities
3
Assay Types
1
PK Parameters
4
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

Molecule Type Unknown
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 9 meas. best 9.36
EC50 1 meas. best 6.54
IC50 1 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 9.36 9.36 0.4 4
Unchecked
CHEMBL612545
 Ki 9.36 9.36 0.4 1
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 7.85 7.85 14.0 3
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 7.85 7.85 14.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 EC50 6.54 6.54 290.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 6.54 6.54 290.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.017 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma intracellular receptor 2 Ki = 0.44 nM 9.36 Binding affinity to Sigma 2-receptor (unknown origin) 34531947
Sigma intracellular receptor 2 Ki = 0.44 nM 9.36 Competitive Radioligand Binding Assay 2: The affinity of candidate sigma-2 ligan... -
Sigma intracellular receptor 2 Ki = 0.44 nM 9.36 Radioligand Binding Assay: Radioligand binding assays for Sigma-1 receptors and ... -
Sigma intracellular receptor 2 Ki = 0.44 nM 9.36 Competitive Radioligand Binding Assay: Radioligand binding assays for Sigma-1 re... -
Unchecked Ki = 0.44 nM 9.36 Competitive Radioligand Binding Assay: The affinity of candidate sigma-2 ligand ... -
Sigma non-opioid intracellular receptor 1 Ki = 14.0 nM 7.85 Competitive Radioligand Binding Assay 2: The affinity of candidate sigma-2 ligan... -
Sigma non-opioid intracellular receptor 1 Ki = 14.0 nM 7.85 Radioligand Binding Assay: Radioligand binding assays for Sigma-1 receptors and ... -
Sigma non-opioid intracellular receptor 1 Ki = 14.0 nM 7.85 Competitive Radioligand Binding Assay: Radioligand binding assays for Sigma-1 re... -
Sigma non-opioid intracellular receptor 1 Ki = 14.0 nM 7.85 Competitive Radioligand Binding Assay: The affinity of candidate sigma-2 ligand ... -
Voltage-gated inwardly rectifying potassium channel KCNH2 EC50 = 290.0 nM 6.54 Inhibition of human ERG expressed in CHO cells measured by Patch-clamp assay 34531947
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 290.0 nM 6.54 In Vitro Toxicity: Representative sigma-2 antagonists test compounds do not indu... -

Literature References

PubMed DOI Target Context # Activities
34531947 10.1021/acsmedchemlett.1c00048 N2a 1
34531947 10.1021/acsmedchemlett.1c00048 Sigma intracellular receptor 2 1
34531947 10.1021/acsmedchemlett.1c00048 ADMET 1
34531947 10.1021/acsmedchemlett.1c00048 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine