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Compound Detail

CHEMBL5844716

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COc1cc(CC[C@@H](C)N2Cc3ccc(F)cc3C2)ccc1OCCO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5844716
Phase Preclinical
Structure Type MOL
InChI Key FCLQKBPRTZWHGX-OAHLLOKOSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

359.4
MW (Da)
3.54
ALogP
4
HBA
1
HBD
41.9
PSA (Ų)
0.78
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26FNO3
MW 359.44
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.63

Activity Summary

Ki 8 meas. best 6.66
IC50 1 meas. best 5.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 6.66 6.66 220.0 3
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 6.66 6.66 220.0 1
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 6.04 6.04 910.0 3
Unchecked
CHEMBL612545
 Ki 6.04 6.04 910.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.33 5.33 4700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 220.0 nM 6.66 Competitive Radioligand Binding Assay 2: The affinity of candidate sigma-2 ligan... -
Sigma non-opioid intracellular receptor 1 Ki = 220.0 nM 6.66 Radioligand Binding Assay: Radioligand binding assays for Sigma-1 receptors and ... -
Sigma non-opioid intracellular receptor 1 Ki = 220.0 nM 6.66 Competitive Radioligand Binding Assay: Radioligand binding assays for Sigma-1 re... -
Sigma non-opioid intracellular receptor 1 Ki = 220.0 nM 6.66 Competitive Radioligand Binding Assay: The affinity of candidate sigma-2 ligand ... -
Sigma intracellular receptor 2 Ki = 910.0 nM 6.04 Competitive Radioligand Binding Assay 2: The affinity of candidate sigma-2 ligan... -
Sigma intracellular receptor 2 Ki = 910.0 nM 6.04 Radioligand Binding Assay: Radioligand binding assays for Sigma-1 receptors and ... -
Sigma intracellular receptor 2 Ki = 910.0 nM 6.04 Competitive Radioligand Binding Assay: Radioligand binding assays for Sigma-1 re... -
Unchecked Ki = 910.0 nM 6.04 Competitive Radioligand Binding Assay: The affinity of candidate sigma-2 ligand ... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 4700.0 nM 5.33 In Vitro Toxicity: Representative sigma-2 antagonists test compounds do not indu... -

Data from ChEMBL 36 via Core Engine