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Compound Detail

CHEMBL6010674

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CC(C)Oc1ccc(CC[C@@H](C)N2Cc3ccc(F)cc3C2)cc1OC(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6010674
Phase Preclinical
Structure Type MOL
InChI Key CVCVHLAGPYEAKC-GOSISDBHSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

385.5
MW (Da)
5.74
ALogP
3
HBA
0
HBD
21.7
PSA (Ų)
0.58
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H32FNO2
MW 385.52
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.91

Activity Summary

Ki 8 meas. best 7.75
IC50 1 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 7.75 7.75 18.0 3
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 7.75 7.75 18.0 1
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 7.68 7.68 21.0 3
Unchecked
CHEMBL612545
 Ki 7.68 7.68 21.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.68 5.68 2100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 18.0 nM 7.75 Competitive Radioligand Binding Assay 2: The affinity of candidate sigma-2 ligan... -
Sigma non-opioid intracellular receptor 1 Ki = 18.0 nM 7.75 Radioligand Binding Assay: Radioligand binding assays for Sigma-1 receptors and ... -
Sigma non-opioid intracellular receptor 1 Ki = 18.0 nM 7.75 Competitive Radioligand Binding Assay: Radioligand binding assays for Sigma-1 re... -
Sigma non-opioid intracellular receptor 1 Ki = 18.0 nM 7.75 Competitive Radioligand Binding Assay: The affinity of candidate sigma-2 ligand ... -
Sigma intracellular receptor 2 Ki = 21.0 nM 7.68 Competitive Radioligand Binding Assay 2: The affinity of candidate sigma-2 ligan... -
Sigma intracellular receptor 2 Ki = 21.0 nM 7.68 Radioligand Binding Assay: Radioligand binding assays for Sigma-1 receptors and ... -
Sigma intracellular receptor 2 Ki = 21.0 nM 7.68 Competitive Radioligand Binding Assay: Radioligand binding assays for Sigma-1 re... -
Unchecked Ki = 21.0 nM 7.68 Competitive Radioligand Binding Assay: The affinity of candidate sigma-2 ligand ... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 2100.0 nM 5.68 In Vitro Toxicity: Representative sigma-2 antagonists test compounds do not indu... -

Data from ChEMBL 36 via Core Engine