Compound Detail
CHEMBL5089300
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CC(C)c1nnc(CCNC(=O)COCC(=O)NCCCCCCCCCNC(=O)COCC(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5089300 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IKBBDCZZCOWFBY-MJSCZTCXSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
1239.6
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.13
Ki 2 meas. best 8.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL3217397 | Ki | 8.24 | 8.24 | 5.7 | 1 |
| Mu-type opioid receptor CHEMBL2858 | Ki | 7.95 | 7.95 | 11.2 | 1 |
| Mu-type opioid receptor CHEMBL2858 | IC50 | 7.13 | 7.13 | 74.4 | 1 |
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 6.01 | 6.01 | 965.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | Ki | = | 5.7 | nM | 8.24 | Displacement of [125I]1-alpha from recombinant rhesus macaque CCR5 expressed in ... | 34027668 |
| Mu-type opioid receptor | Ki | = | 11.2 | nM | 7.95 | Displacement of [3H]-naloxone from mouse MOR expressed in CHO cells incubated fo... | 34027668 |
| Mu-type opioid receptor | IC50 | = | 74.4 | nM | 7.13 | Antagonist activity at mouse MOR expressed in CHO cells assessed as inhibition o... | 34027668 |
| C-C chemokine receptor type 5 | IC50 | = | 965.0 | nM | 6.01 | Antagonist activity at CCR5 (unknown origin) expressed in HOS cells co-expressin... | 34027668 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34027668 | 10.1021/acs.jmedchem.1c00408 | Mu-type opioid receptor | 3 |
| 34027668 | 10.1021/acs.jmedchem.1c00408 | C-C chemokine receptor type 5 | 2 |
Data from ChEMBL 36 via Core Engine