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Compound Detail

CHEMBL6030456

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CC(C)Oc1ccc(CC[C@@H](C)N2Cc3cc4c(cc3C2)OCO4)cc1OC(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6030456
Phase Preclinical
Structure Type MOL
InChI Key AWAWHJXFEZNWPV-GOSISDBHSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
5.33
ALogP
5
HBA
0
HBD
40.2
PSA (Ų)
0.59
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H33NO4
MW 411.54
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.30

Activity Summary

Ki 8 meas. best 8.11
IC50 1 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 8.11 8.11 7.8 3
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 8.11 8.11 7.8 1
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 8.05 8.05 8.9 3
Unchecked
CHEMBL612545
 Ki 8.05 8.05 8.9 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 6.46 6.46 350.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 7.8 nM 8.11 Competitive Radioligand Binding Assay 2: The affinity of candidate sigma-2 ligan... -
Sigma non-opioid intracellular receptor 1 Ki = 7.8 nM 8.11 Radioligand Binding Assay: Radioligand binding assays for Sigma-1 receptors and ... -
Sigma non-opioid intracellular receptor 1 Ki = 7.8 nM 8.11 Competitive Radioligand Binding Assay: Radioligand binding assays for Sigma-1 re... -
Sigma non-opioid intracellular receptor 1 Ki = 7.8 nM 8.11 Competitive Radioligand Binding Assay: The affinity of candidate sigma-2 ligand ... -
Sigma intracellular receptor 2 Ki = 8.9 nM 8.05 Competitive Radioligand Binding Assay 2: The affinity of candidate sigma-2 ligan... -
Sigma intracellular receptor 2 Ki = 8.9 nM 8.05 Radioligand Binding Assay: Radioligand binding assays for Sigma-1 receptors and ... -
Sigma intracellular receptor 2 Ki = 8.9 nM 8.05 Competitive Radioligand Binding Assay: Radioligand binding assays for Sigma-1 re... -
Unchecked Ki = 8.9 nM 8.05 Competitive Radioligand Binding Assay: The affinity of candidate sigma-2 ligand ... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 350.0 nM 6.46 In Vitro Toxicity: Representative sigma-2 antagonists test compounds do not indu... -

Data from ChEMBL 36 via Core Engine