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Compound Detail

CHEMBL5752966

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COc1cc(CCC(C)(C)N2Cc3cc4c(cc3C2)OCO4)ccc1OCCO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5752966
Phase Preclinical
Structure Type MOL
InChI Key ZSXSCBZZKDDDST-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

399.5
MW (Da)
3.52
ALogP
6
HBA
1
HBD
60.4
PSA (Ų)
0.73
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H29NO5
MW 399.49
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.06

Activity Summary

Ki 8 meas. best 6.85
IC50 1 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 6.89 6.89 130.0 1
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 6.85 6.85 140.0 3
Unchecked
CHEMBL612545
 Ki 6.85 6.85 140.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 6.0 6.0 1000.0 3
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 130.0 nM 6.89 In Vitro Toxicity: Representative sigma-2 antagonists test compounds do not indu... -
Sigma intracellular receptor 2 Ki = 140.0 nM 6.85 Competitive Radioligand Binding Assay 2: The affinity of candidate sigma-2 ligan... -
Sigma intracellular receptor 2 Ki = 140.0 nM 6.85 Radioligand Binding Assay: Radioligand binding assays for Sigma-1 receptors and ... -
Sigma intracellular receptor 2 Ki = 140.0 nM 6.85 Competitive Radioligand Binding Assay: Radioligand binding assays for Sigma-1 re... -
Unchecked Ki = 140.0 nM 6.85 Competitive Radioligand Binding Assay: The affinity of candidate sigma-2 ligand ... -
Sigma non-opioid intracellular receptor 1 Ki = 1000.0 nM 6.0 Competitive Radioligand Binding Assay 2: The affinity of candidate sigma-2 ligan... -
Sigma non-opioid intracellular receptor 1 Ki = 1000.0 nM 6.0 Radioligand Binding Assay: Radioligand binding assays for Sigma-1 receptors and ... -
Sigma non-opioid intracellular receptor 1 Ki = 1000.0 nM 6.0 Competitive Radioligand Binding Assay: Radioligand binding assays for Sigma-1 re... -
Sigma non-opioid intracellular receptor 1 Ki = 1000.0 nM 6.0 Competitive Radioligand Binding Assay: The affinity of candidate sigma-2 ligand ... -

Data from ChEMBL 36 via Core Engine