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Compound Detail

CHEMBL5842725

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COc1cc(CCC(C)(C)N2Cc3cccc(F)c3C2)ccc1OCCO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5842725
Phase Preclinical
Structure Type MOL
InChI Key YXISLLAVLYFJLK-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

373.5
MW (Da)
3.93
ALogP
4
HBA
1
HBD
41.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28FNO3
MW 373.47
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.46

Activity Summary

Ki 8 meas. best 6.85
IC50 1 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 7.0 7.0 99.0 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 5.89 5.89 1300.0 3
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 5.89 5.89 1300.0 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 = 99.0 nM 7.0 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 = 1300.0 nM 5.89 Competitive Radioligand Binding Assay 2: The affinity of candidate sigma-2 ligan... -
Sigma non-opioid intracellular receptor 1 Ki = 1300.0 nM 5.89 Radioligand Binding Assay: Radioligand binding assays for Sigma-1 receptors and ... -
Sigma non-opioid intracellular receptor 1 Ki = 1300.0 nM 5.89 Competitive Radioligand Binding Assay: Radioligand binding assays for Sigma-1 re... -
Sigma non-opioid intracellular receptor 1 Ki = 1300.0 nM 5.89 Competitive Radioligand Binding Assay: The affinity of candidate sigma-2 ligand ... -

Data from ChEMBL 36 via Core Engine