Compound Detail
CHEMBL4110967
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COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4COCc4cccc(NS(C)(=O)=O)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
Basic Information
| ChEMBL ID | CHEMBL4110967 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RDTYIZMQPMODAC-DPVGNNOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
594.8
MW (Da)
4.51
ALogP
7
HBA
1
HBD
86.3
PSA (Ų)
0.43
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.15 | 9.15 | 0.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.7 | nM | 9.15 | Radioligand Dose-Displacement Binding Assay: Radioligand dose displacement assay... | - |
Data from ChEMBL 36 via Core Engine