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Compound Detail

CHEMBL5931677

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CC(C)Oc1cc(CCC(C)(C)N2Cc3ccc(S(C)(=O)=O)cc3C2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5931677
Phase Preclinical
Structure Type MOL
InChI Key VXMQPHUHTKNZPO-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

417.6
MW (Da)
4.31
ALogP
5
HBA
1
HBD
66.8
PSA (Ų)
0.73
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H31NO4S
MW 417.57
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.66

Activity Summary

Ki 8 meas. best 8.05
IC50 1 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 8.05 8.05 9.0 3
Unchecked
CHEMBL612545
 Ki 8.05 8.05 9.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 7.3 7.3 50.0 3
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 7.3 7.3 50.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.51 5.51 3100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma intracellular receptor 2 Ki = 9.0 nM 8.05 Competitive Radioligand Binding Assay 2: The affinity of candidate sigma-2 ligan... -
Sigma intracellular receptor 2 Ki = 9.0 nM 8.05 Radioligand Binding Assay: Radioligand binding assays for Sigma-1 receptors and ... -
Sigma intracellular receptor 2 Ki = 9.0 nM 8.05 Competitive Radioligand Binding Assay: Radioligand binding assays for Sigma-1 re... -
Unchecked Ki = 9.0 nM 8.05 Competitive Radioligand Binding Assay: The affinity of candidate sigma-2 ligand ... -
Sigma non-opioid intracellular receptor 1 Ki = 50.0 nM 7.3 Competitive Radioligand Binding Assay 2: The affinity of candidate sigma-2 ligan... -
Sigma non-opioid intracellular receptor 1 Ki = 50.0 nM 7.3 Radioligand Binding Assay: Radioligand binding assays for Sigma-1 receptors and ... -
Sigma non-opioid intracellular receptor 1 Ki = 50.0 nM 7.3 Competitive Radioligand Binding Assay: Radioligand binding assays for Sigma-1 re... -
Sigma non-opioid intracellular receptor 1 Ki = 50.0 nM 7.3 Competitive Radioligand Binding Assay: The affinity of candidate sigma-2 ligand ... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 3100.0 nM 5.51 In Vitro Toxicity: Representative sigma-2 antagonists test compounds do not indu... -

Data from ChEMBL 36 via Core Engine