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Compound Detail

CHEMBL4867297

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CC(C)Oc1cc(CCC(C)(C)N2Cc3cccc(F)c3C2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4867297
Phase Preclinical
Structure Type MOL
InChI Key CZMKZNSLFDBBJT-UHFFFAOYSA-N
5
Targets
11
Activities
3
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

357.5
MW (Da)
5.05
ALogP
3
HBA
1
HBD
32.7
PSA (Ų)
0.79
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28FNO2
MW 357.47
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.45

Activity Summary

Ki 9 meas. best 7.96
EC50 1 meas. best 5.02
IC50 1 meas. best 5.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 7.96 7.96 11.0 4
Unchecked
CHEMBL612545
 Ki 7.96 7.96 11.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 6.92 6.92 120.0 3
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 6.92 6.92 120.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 EC50 5.02 5.02 9600.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.02 5.02 9600.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.06667 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma intracellular receptor 2 Ki = 11.0 nM 7.96 Binding affinity to Sigma 2-receptor (unknown origin) 34531947
Sigma intracellular receptor 2 Ki = 11.0 nM 7.96 Competitive Radioligand Binding Assay 2: The affinity of candidate sigma-2 ligan... -
Sigma intracellular receptor 2 Ki = 11.0 nM 7.96 Radioligand Binding Assay: Radioligand binding assays for Sigma-1 receptors and ... -
Sigma intracellular receptor 2 Ki = 11.0 nM 7.96 Competitive Radioligand Binding Assay: Radioligand binding assays for Sigma-1 re... -
Unchecked Ki = 11.0 nM 7.96 Competitive Radioligand Binding Assay: The affinity of candidate sigma-2 ligand ... -
Sigma non-opioid intracellular receptor 1 Ki = 120.0 nM 6.92 Competitive Radioligand Binding Assay 2: The affinity of candidate sigma-2 ligan... -
Sigma non-opioid intracellular receptor 1 Ki = 120.0 nM 6.92 Radioligand Binding Assay: Radioligand binding assays for Sigma-1 receptors and ... -
Sigma non-opioid intracellular receptor 1 Ki = 120.0 nM 6.92 Competitive Radioligand Binding Assay: Radioligand binding assays for Sigma-1 re... -
Sigma non-opioid intracellular receptor 1 Ki = 120.0 nM 6.92 Competitive Radioligand Binding Assay: The affinity of candidate sigma-2 ligand ... -
Voltage-gated inwardly rectifying potassium channel KCNH2 EC50 = 9600.0 nM 5.02 Inhibition of human ERG expressed in CHO cells measured by Patch-clamp assay 34531947
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 9600.0 nM 5.02 In Vitro Toxicity: Representative sigma-2 antagonists test compounds do not indu... -

Literature References

PubMed DOI Target Context # Activities
34531947 10.1021/acsmedchemlett.1c00048 ADMET 3
34531947 10.1021/acsmedchemlett.1c00048 N2a 1
34531947 10.1021/acsmedchemlett.1c00048 Sigma intracellular receptor 2 1
34531947 10.1021/acsmedchemlett.1c00048 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine