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Compound Detail

CHEMBL5902857

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CC(C)Oc1cc(CC[C@@H](C)N2Cc3cc4c(cc3C2)OCO4)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5902857
Phase Preclinical
Structure Type MOL
InChI Key WMZQPJXRKCVISZ-OAHLLOKOSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

369.5
MW (Da)
4.25
ALogP
5
HBA
1
HBD
51.2
PSA (Ų)
0.83
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27NO4
MW 369.46
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.03

Activity Summary

Ki 8 meas. best 8.24
IC50 1 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 8.24 8.24 5.7 3
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 8.24 8.24 5.7 1
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 6.96 6.96 110.0 3
Unchecked
CHEMBL612545
 Ki 6.96 6.96 110.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.5 5.5 3200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 5.7 nM 8.24 Competitive Radioligand Binding Assay 2: The affinity of candidate sigma-2 ligan... -
Sigma non-opioid intracellular receptor 1 Ki = 5.7 nM 8.24 Radioligand Binding Assay: Radioligand binding assays for Sigma-1 receptors and ... -
Sigma non-opioid intracellular receptor 1 Ki = 5.7 nM 8.24 Competitive Radioligand Binding Assay: Radioligand binding assays for Sigma-1 re... -
Sigma non-opioid intracellular receptor 1 Ki = 5.7 nM 8.24 Competitive Radioligand Binding Assay: The affinity of candidate sigma-2 ligand ... -
Sigma intracellular receptor 2 Ki = 110.0 nM 6.96 Competitive Radioligand Binding Assay 2: The affinity of candidate sigma-2 ligan... -
Sigma intracellular receptor 2 Ki = 110.0 nM 6.96 Radioligand Binding Assay: Radioligand binding assays for Sigma-1 receptors and ... -
Sigma intracellular receptor 2 Ki = 110.0 nM 6.96 Competitive Radioligand Binding Assay: Radioligand binding assays for Sigma-1 re... -
Unchecked Ki = 110.0 nM 6.96 Competitive Radioligand Binding Assay: The affinity of candidate sigma-2 ligand ... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 3200.0 nM 5.5 In Vitro Toxicity: Representative sigma-2 antagonists test compounds do not indu... -

Data from ChEMBL 36 via Core Engine