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Compound Detail

CHEMBL5859046

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C[C@H](CCc1ccc(O)c(OC(C)(C)C)c1)N1Cc2ccc(S(C)(=O)=O)cc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5859046
Phase Preclinical
Structure Type MOL
InChI Key GLAFJHYUSDSQSZ-MRXNPFEDSA-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)
0.76
QED
0
Ro5 Violations
6
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 -0.70

Activity Summary

Ki 8 meas. best 7.77
IC50 1 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 7.77 7.77 17.0 3
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 7.77 7.77 17.0 1
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 6.42 6.42 380.0 3
Unchecked
CHEMBL612545
 Ki 6.42 6.42 380.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.96 4.96 11000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 17.0 nM 7.77 Competitive Radioligand Binding Assay 2: The affinity of candidate sigma-2 ligan... -
Sigma non-opioid intracellular receptor 1 Ki = 17.0 nM 7.77 Radioligand Binding Assay: Radioligand binding assays for Sigma-1 receptors and ... -
Sigma non-opioid intracellular receptor 1 Ki = 17.0 nM 7.77 Competitive Radioligand Binding Assay: Radioligand binding assays for Sigma-1 re... -
Sigma non-opioid intracellular receptor 1 Ki = 17.0 nM 7.77 Competitive Radioligand Binding Assay: The affinity of candidate sigma-2 ligand ... -
Sigma intracellular receptor 2 Ki = 380.0 nM 6.42 Competitive Radioligand Binding Assay 2: The affinity of candidate sigma-2 ligan... -
Sigma intracellular receptor 2 Ki = 380.0 nM 6.42 Radioligand Binding Assay: Radioligand binding assays for Sigma-1 receptors and ... -
Sigma intracellular receptor 2 Ki = 380.0 nM 6.42 Competitive Radioligand Binding Assay: Radioligand binding assays for Sigma-1 re... -
Unchecked Ki = 380.0 nM 6.42 Competitive Radioligand Binding Assay: The affinity of candidate sigma-2 ligand ... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 11000.0 nM 4.96 In Vitro Toxicity: Representative sigma-2 antagonists test compounds do not indu... -

Data from ChEMBL 36 via Core Engine