Compound Detail
CHEMBL5074744
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CC(C)c1nnc(CCNC(=O)COCC(=O)NCCCCCCCNC(=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 | CHEMBL5074744 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RJZAGAMHLSCKAW-FIHPGCAYSA-N |
4
Targets
8
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
1211.5
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.44
IC50 2 meas. best 7.3
Ki 2 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL3217397 | Ki | 8.48 | 8.48 | 3.3 | 1 |
| Mu-type opioid receptor CHEMBL2858 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| Mu-type opioid receptor CHEMBL2858 | EC50 | 7.44 | 7.44 | 36.3 | 1 |
| Mu-type opioid receptor CHEMBL2858 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 7.24 | 7.24 | 57.5 | 1 |
| C-C chemokine receptor type 5 CHEMBL274 | EC50 | 7.03 | 7.03 | 93.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 6.61 | 6.52 | 247.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34027668 | 10.1021/acs.jmedchem.1c00408 | C-C chemokine receptor type 5 | 8 |
| 34027668 | 10.1021/acs.jmedchem.1c00408 | Mu-type opioid receptor | 6 |
| 34027668 | 10.1021/acs.jmedchem.1c00408 | GHOST CCR5 | 1 |
| 34027668 | 10.1021/acs.jmedchem.1c00408 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine