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Compound Detail

CHEMBL5744962

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COc1cc(CCC(C)(C)N2Cc3cccc(C(=O)N4CCNCC4)c3C2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5744962
Phase Preclinical
Structure Type MOL
InChI Key XNAGJLRFPOQPPM-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

423.6
MW (Da)
3.17
ALogP
5
HBA
2
HBD
65.0
PSA (Ų)
0.75
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H33N3O3
MW 423.56
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.33

Activity Summary

Ki 8 meas. best 8.59
IC50 1 meas. best 4.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 8.59 8.59 2.6 3
Unchecked
CHEMBL612545
 Ki 8.59 8.59 2.6 1
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 5.0 5.0 10000.0 3
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 5.0 5.0 10000.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.12 4.12 76000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma intracellular receptor 2 Ki = 2.6 nM 8.59 Competitive Radioligand Binding Assay 2: The affinity of candidate sigma-2 ligan... -
Sigma intracellular receptor 2 Ki = 2.6 nM 8.59 Radioligand Binding Assay: Radioligand binding assays for Sigma-1 receptors and ... -
Sigma intracellular receptor 2 Ki = 2.6 nM 8.59 Competitive Radioligand Binding Assay: Radioligand binding assays for Sigma-1 re... -
Unchecked Ki = 2.6 nM 8.59 Competitive Radioligand Binding Assay: The affinity of candidate sigma-2 ligand ... -
Sigma non-opioid intracellular receptor 1 Ki = 10000.0 nM 5.0 Competitive Radioligand Binding Assay 2: The affinity of candidate sigma-2 ligan... -
Sigma non-opioid intracellular receptor 1 Ki = 10000.0 nM 5.0 Radioligand Binding Assay: Radioligand binding assays for Sigma-1 receptors and ... -
Sigma non-opioid intracellular receptor 1 Ki = 10000.0 nM 5.0 Competitive Radioligand Binding Assay: Radioligand binding assays for Sigma-1 re... -
Sigma non-opioid intracellular receptor 1 Ki = 10000.0 nM 5.0 Competitive Radioligand Binding Assay: The affinity of candidate sigma-2 ligand ... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 76000.0 nM 4.12 In Vitro Toxicity: Representative sigma-2 antagonists test compounds do not indu... -

Data from ChEMBL 36 via Core Engine