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Compound Detail

CHEMBL4846092

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

Basic Information

ChEMBL ID CHEMBL4846092
Phase Preclinical
Structure Type MOL
InChI Key ISQAPFMBJFZOLG-UHFFFAOYSA-N
5
Targets
17
Activities
3
Assay Types
3
PK Parameters
10
Publications
0
Known Names

Molecular Properties

431.6
MW (Da)
4.70
ALogP
5
HBA
1
HBD
66.8
PSA (Ų)
0.72
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H33NO4S
MW 431.60
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.62

Activity Summary

Ki 13 meas. best 8.3
EC50 3 meas. best 5.17
IC50 1 meas. best 4.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 8.3 8.1133 5.0 6
Unchecked
CHEMBL612545
 Ki 8.07 8.07 8.5 1
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 7.64 7.288 23.0 5
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 7.2 7.2 63.0 1
Unchecked
CHEMBL612545
 EC50 5.17 5.17 6800.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 EC50 4.58 4.58 26000.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.58 4.58 26000.0 1

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.13 - Not specified
Fu 0.05 - Not specified
T1/2 0.75 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma intracellular receptor 2 Ki = 5.0 nM 8.3 Displacement of [3H]-1,3-di-O-tolylguanidine from human sigma 2 receptor/TMEM97 ... 37607512
Sigma intracellular receptor 2 Ki = 8.0 nM 8.1 Binding affinity to sigma2 receptor (unknown origin) assessed as inhibition cons... 37607512
Sigma intracellular receptor 2 Ki = 8.5 nM 8.07 Binding affinity to Sigma 2-receptor (unknown origin) 34531947
Sigma intracellular receptor 2 Ki = 8.5 nM 8.07 Competitive Radioligand Binding Assay 2: The affinity of candidate sigma-2 ligan... -
Sigma intracellular receptor 2 Ki = 8.5 nM 8.07 Radioligand Binding Assay: Radioligand binding assays for Sigma-1 receptors and ... -
Sigma intracellular receptor 2 Ki = 8.5 nM 8.07 Competitive Radioligand Binding Assay: Radioligand binding assays for Sigma-1 re... -
Unchecked Ki = 8.5 nM 8.07 Competitive Radioligand Binding Assay: The affinity of candidate sigma-2 ligand ... -
Sigma non-opioid intracellular receptor 1 Ki = 23.0 nM 7.64 Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in H... 37607512
Sigma non-opioid intracellular receptor 1 Ki = 63.0 nM 7.2 Binding affinity to sigma1 receptor (unknown origin) assessed as inhibition cons... 37607512
Sigma non-opioid intracellular receptor 1 Ki = 63.0 nM 7.2 Competitive Radioligand Binding Assay 2: The affinity of candidate sigma-2 ligan... -
Sigma non-opioid intracellular receptor 1 Ki = 63.0 nM 7.2 Radioligand Binding Assay: Radioligand binding assays for Sigma-1 receptors and ... -
Sigma non-opioid intracellular receptor 1 Ki = 63.0 nM 7.2 Competitive Radioligand Binding Assay: Radioligand binding assays for Sigma-1 re... -
Sigma non-opioid intracellular receptor 1 Ki = 63.0 nM 7.2 Competitive Radioligand Binding Assay: The affinity of candidate sigma-2 ligand ... -
Unchecked EC50 = 6800.0 nM 5.17 Prevention of vesicular membrane trafficking in Sprague-Dawley rat neurons asses... 34531947
Voltage-gated inwardly rectifying potassium channel KCNH2 EC50 = 26000.0 nM 4.58 Inhibition of human ERG expressed in CHO cells measured by Patch-clamp assay 34531947
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 26000.0 nM 4.58 In Vitro Toxicity: Representative sigma-2 antagonists test compounds do not indu... -

Literature References

PubMed DOI Target Context # Activities
34531947 10.1021/acsmedchemlett.1c00048 Unchecked 17
34531947 10.1021/acsmedchemlett.1c00048 ADMET 7
37607512 10.1021/acs.jmedchem.3c01060 ADMET 3
37607512 10.1021/acs.jmedchem.3c01060 Sigma non-opioid intracellular receptor 1 2
37607512 10.1021/acs.jmedchem.3c01060 Sigma intracellular receptor 2 2
34531947 10.1021/acsmedchemlett.1c00048 N2a 1
34531947 10.1021/acsmedchemlett.1c00048 Sigma intracellular receptor 2 1
34531947 10.1021/acsmedchemlett.1c00048 Voltage-gated inwardly rectifying potassium channel KCNH2 1
37607512 10.1021/acs.jmedchem.3c01060 Unchecked 1
37607512 10.1021/acs.jmedchem.3c01060 Neuron 1

Data from ChEMBL 36 via Core Engine