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Compound Detail

CHEMBL5988809

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COCCNC(=O)c1cccc2c1CN(C(C)(C)CCc1ccc(O)c(OC)c1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5988809
Phase Preclinical
Structure Type MOL
InChI Key HEPHASPZCGRUAG-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

412.5
MW (Da)
3.50
ALogP
5
HBA
2
HBD
71.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H32N2O4
MW 412.53
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.43

Activity Summary

Ki 8 meas. best 5.0
IC50 1 meas. best 5.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.18 5.18 6600.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 5.0 5.0 10000.0 3
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 5.0 5.0 10000.0 3
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 5.0 5.0 10000.0 1
Unchecked
CHEMBL612545
 Ki 5.0 5.0 10000.0 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 = 6600.0 nM 5.18 In Vitro Toxicity: Representative sigma-2 antagonists test compounds do not indu... -
Sigma non-opioid intracellular receptor 1 Ki = 10000.0 nM 5.0 Competitive Radioligand Binding Assay 2: The affinity of candidate sigma-2 ligan... -
Sigma intracellular receptor 2 Ki = 10000.0 nM 5.0 Competitive Radioligand Binding Assay 2: The affinity of candidate sigma-2 ligan... -
Sigma non-opioid intracellular receptor 1 Ki = 10000.0 nM 5.0 Radioligand Binding Assay: Radioligand binding assays for Sigma-1 receptors and ... -
Sigma intracellular receptor 2 Ki = 10000.0 nM 5.0 Radioligand Binding Assay: Radioligand binding assays for Sigma-1 receptors and ... -
Sigma non-opioid intracellular receptor 1 Ki = 10000.0 nM 5.0 Competitive Radioligand Binding Assay: Radioligand binding assays for Sigma-1 re... -
Sigma intracellular receptor 2 Ki = 10000.0 nM 5.0 Competitive Radioligand Binding Assay: Radioligand binding assays for Sigma-1 re... -
Sigma non-opioid intracellular receptor 1 Ki = 10000.0 nM 5.0 Competitive Radioligand Binding Assay: The affinity of candidate sigma-2 ligand ... -
Unchecked Ki = 10000.0 nM 5.0 Competitive Radioligand Binding Assay: The affinity of candidate sigma-2 ligand ... -

Data from ChEMBL 36 via Core Engine