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Compound Detail

CHEMBL5990621

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C[C@H](CCc1ccc(Cl)c(Cl)c1)N1Cc2cc3c(cc2C1)OCO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5990621
Phase Preclinical
Structure Type MOL
InChI Key KTHLRNWGDXCNQL-GFCCVEGCSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

364.3
MW (Da)
5.06
ALogP
3
HBA
0
HBD
21.7
PSA (Ų)
0.76
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19Cl2NO2
MW 364.27
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.49

Activity Summary

Ki 8 meas. best 8.85
IC50 1 meas. best 4.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 8.85 8.85 1.4 3
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 8.85 8.85 1.4 1
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 8.3 8.3 5.0 3
Unchecked
CHEMBL612545
 Ki 8.3 8.3 5.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.39 4.39 41000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 1.4 nM 8.85 Competitive Radioligand Binding Assay 2: The affinity of candidate sigma-2 ligan... -
Sigma non-opioid intracellular receptor 1 Ki = 1.4 nM 8.85 Radioligand Binding Assay: Radioligand binding assays for Sigma-1 receptors and ... -
Sigma non-opioid intracellular receptor 1 Ki = 1.4 nM 8.85 Competitive Radioligand Binding Assay: Radioligand binding assays for Sigma-1 re... -
Sigma non-opioid intracellular receptor 1 Ki = 1.4 nM 8.85 Competitive Radioligand Binding Assay: The affinity of candidate sigma-2 ligand ... -
Sigma intracellular receptor 2 Ki = 5.0 nM 8.3 Competitive Radioligand Binding Assay 2: The affinity of candidate sigma-2 ligan... -
Sigma intracellular receptor 2 Ki = 5.0 nM 8.3 Radioligand Binding Assay: Radioligand binding assays for Sigma-1 receptors and ... -
Sigma intracellular receptor 2 Ki = 5.0 nM 8.3 Competitive Radioligand Binding Assay: Radioligand binding assays for Sigma-1 re... -
Unchecked Ki = 5.0 nM 8.3 Competitive Radioligand Binding Assay: The affinity of candidate sigma-2 ligand ... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 41000.0 nM 4.39 In Vitro Toxicity: Representative sigma-2 antagonists test compounds do not indu... -

Data from ChEMBL 36 via Core Engine