Compound Detail
CHEMBL5087624
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CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL5087624 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LUVILUYVBUMMRG-JZHXPYGKSA-N |
| Parent Compound | CHEMBL31421 |
| Active Moiety | CHEMBL31421 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
645.8
MW (Da)
1.11
ALogP
9
HBA
7
HBD
199.9
PSA (Ų)
0.21
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 6.85 | 6.85 | 142.4 | 1 |
| Translocator protein CHEMBL5742 | Ki | 5.79 | 5.79 | 1631.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 5.015 | nM | 8.3 | PDSP Secondary Binding target: OPRD1 - Compounds are tested at 10 uM concentrati... | - |
| Mu-type opioid receptor | Ki | = | 142.4 | nM | 6.85 | PDSP Secondary Binding target: OPRM1 - Compounds are tested at 10 uM concentrati... | - |
| Translocator protein | Ki | = | 1631.92 | nM | 5.79 | PDSP Secondary Binding target: TSPO - Compounds are tested at 10 uM concentratio... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5058564 | U2OS | 4 |
| - | 10.6019/CHEMBL5058564 | Fibroblast | 4 |
| - | 10.6019/CHEMBL5058564 | HEK-293T | 4 |
| - | 10.6019/CHEMBL5209801 | N-formyl peptide receptor 2 | 2 |
| - | 10.6019/CHEMBL5209801 | Glucose-dependent insulinotropic receptor | 2 |
| - | 10.6019/CHEMBL5209801 | Alpha-2A adrenergic receptor | 2 |
| - | 10.6019/CHEMBL5209801 | G-protein coupled receptor 35 | 2 |
| - | 10.6019/CHEMBL5209801 | Free fatty acid receptor 4 | 2 |
| - | 10.6019/CHEMBL5209801 | C5a anaphylatoxin chemotactic receptor 1 | 2 |
| - | 10.6019/CHEMBL5209801 | Apelin receptor | 2 |
| - | 10.6019/CHEMBL5209801 | Sphingosine 1-phosphate receptor 1 | 2 |
| - | 10.6019/CHEMBL5209801 | Beta-2 adrenergic receptor | 2 |
| - | 10.6019/CHEMBL5209801 | CX3C chemokine receptor 1 | 2 |
| - | 10.6019/CHEMBL5209801 | Adhesion G-protein coupled receptor F1 | 2 |
| - | 10.6019/CHEMBL5209801 | Glucagon-like peptide 1 receptor | 2 |
| - | 10.6019/CHEMBL5209801 | Type-1 angiotensin II receptor | 2 |
| - | 10.6019/CHEMBL5060014 | Mitogen-activated protein kinase 1 | 1 |
| - | 10.6019/CHEMBL5060014 | Glycogen synthase kinase-3 beta | 1 |
| - | 10.6019/CHEMBL5665443 | Uracil-DNA glycosylase | 1 |
| - | 10.6019/CHEMBL5060014 | Bromodomain-containing protein 4 | 1 |
Data from ChEMBL 36 via Core Engine