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Compound Detail

CHEMBL5823135

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CC(C)(CCc1ccc(F)cc1)N1Cc2cc3c(cc2C1)OCO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5823135
Phase Preclinical
Structure Type MOL
InChI Key QSCBMVHTDSJVEE-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

327.4
MW (Da)
4.28
ALogP
3
HBA
0
HBD
21.7
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22FNO2
MW 327.40
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.43

Activity Summary

Ki 8 meas. best 8.39
IC50 1 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 8.39 8.39 4.1 3
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 8.39 8.39 4.1 1
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 8.28 8.28 5.2 3
Unchecked
CHEMBL612545
 Ki 8.28 8.28 5.2 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 7.72 7.72 19.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 4.1 nM 8.39 Competitive Radioligand Binding Assay 2: The affinity of candidate sigma-2 ligan... -
Sigma non-opioid intracellular receptor 1 Ki = 4.1 nM 8.39 Radioligand Binding Assay: Radioligand binding assays for Sigma-1 receptors and ... -
Sigma non-opioid intracellular receptor 1 Ki = 4.1 nM 8.39 Competitive Radioligand Binding Assay: Radioligand binding assays for Sigma-1 re... -
Sigma non-opioid intracellular receptor 1 Ki = 4.1 nM 8.39 Competitive Radioligand Binding Assay: The affinity of candidate sigma-2 ligand ... -
Sigma intracellular receptor 2 Ki = 5.2 nM 8.28 Competitive Radioligand Binding Assay 2: The affinity of candidate sigma-2 ligan... -
Sigma intracellular receptor 2 Ki = 5.2 nM 8.28 Radioligand Binding Assay: Radioligand binding assays for Sigma-1 receptors and ... -
Sigma intracellular receptor 2 Ki = 5.2 nM 8.28 Competitive Radioligand Binding Assay: Radioligand binding assays for Sigma-1 re... -
Unchecked Ki = 5.2 nM 8.28 Competitive Radioligand Binding Assay: The affinity of candidate sigma-2 ligand ... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 19.0 nM 7.72 In Vitro Toxicity: Representative sigma-2 antagonists test compounds do not indu... -

Data from ChEMBL 36 via Core Engine