Compound Detail
CHEMBL393882
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N=C(N)NCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL393882 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | DGQKRQOCJFODHN-OIHVMPBRSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
2037.5
MW (Da)
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 4 CHEMBL2107 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-X-C chemokine receptor type 4 | IC50 | = | 0.6 | nM | 9.22 | Inhibition of CXCR4 in MDA-MB-231 cells | 17958344 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21105715 | 10.1021/jm100786g | Mus musculus | 4 |
| 17958344 | 10.1021/jm070679i | C-X-C chemokine receptor type 4 | 1 |
| 17958344 | 10.1021/jm070679i | MDA-MB-231 | 1 |
| 17958344 | 10.1021/jm070679i | Unchecked | 1 |
| 21105715 | 10.1021/jm100786g | NON-PROTEIN TARGET | 1 |
| 21105715 | 10.1021/jm100786g | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine