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Compound Detail

CHEMBL4876663

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COc1cc(CC[C@@H](C)N2Cc3cccc(F)c3C2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4876663
Phase Preclinical
Structure Type MOL
InChI Key YYNYULNQESTNGR-CYBMUJFWSA-N
5
Targets
11
Activities
3
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

315.4
MW (Da)
3.88
ALogP
3
HBA
1
HBD
32.7
PSA (Ų)
0.91
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22FNO2
MW 315.39
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.41

Activity Summary

Ki 9 meas. best 7.39
EC50 1 meas. best 5.16
IC50 1 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 7.39 7.39 41.0 3
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 7.39 7.39 41.0 1
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 7.1 7.1 79.0 4
Unchecked
CHEMBL612545
 Ki 7.1 7.1 79.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 EC50 5.16 5.16 7000.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.16 5.16 7000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.2667 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 41.0 nM 7.39 Competitive Radioligand Binding Assay 2: The affinity of candidate sigma-2 ligan... -
Sigma non-opioid intracellular receptor 1 Ki = 41.0 nM 7.39 Radioligand Binding Assay: Radioligand binding assays for Sigma-1 receptors and ... -
Sigma non-opioid intracellular receptor 1 Ki = 41.0 nM 7.39 Competitive Radioligand Binding Assay: Radioligand binding assays for Sigma-1 re... -
Sigma non-opioid intracellular receptor 1 Ki = 41.0 nM 7.39 Competitive Radioligand Binding Assay: The affinity of candidate sigma-2 ligand ... -
Sigma intracellular receptor 2 Ki = 79.0 nM 7.1 Binding affinity to Sigma 2-receptor (unknown origin) 34531947
Sigma intracellular receptor 2 Ki = 79.0 nM 7.1 Competitive Radioligand Binding Assay 2: The affinity of candidate sigma-2 ligan... -
Sigma intracellular receptor 2 Ki = 79.0 nM 7.1 Radioligand Binding Assay: Radioligand binding assays for Sigma-1 receptors and ... -
Sigma intracellular receptor 2 Ki = 79.0 nM 7.1 Competitive Radioligand Binding Assay: Radioligand binding assays for Sigma-1 re... -
Unchecked Ki = 79.0 nM 7.1 Competitive Radioligand Binding Assay: The affinity of candidate sigma-2 ligand ... -
Voltage-gated inwardly rectifying potassium channel KCNH2 EC50 = 7000.0 nM 5.16 Inhibition of human ERG expressed in CHO cells measured by Patch-clamp assay 34531947
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 7000.0 nM 5.16 In Vitro Toxicity: Representative sigma-2 antagonists test compounds do not indu... -

Literature References

PubMed DOI Target Context # Activities
34531947 10.1021/acsmedchemlett.1c00048 N2a 1
34531947 10.1021/acsmedchemlett.1c00048 Sigma intracellular receptor 2 1
34531947 10.1021/acsmedchemlett.1c00048 ADMET 1
34531947 10.1021/acsmedchemlett.1c00048 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine