Compound Detail
CHEMBL3581262
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C[C@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O
Basic Information
| ChEMBL ID | CHEMBL3581262 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | FAIFPAVCTHZTPJ-CSHHCLTFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
743.9
MW (Da)
-0.69
ALogP
8
HBA
12
HBD
289.5
PSA (Ų)
0.06
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 4 CHEMBL2107 | IC50 | 5.66 | 5.66 | 2200.0 | 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 | = | 2200.0 | nM | 5.66 | Inhibition of [125I]SDF-1alpha binding to CXCR4 (unknown origin) expressed in HE... | 26042340 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26042340 | 10.1021/acs.jmedchem.5b00216 | Atypical chemokine receptor 3 | 1 |
| 26042340 | 10.1021/acs.jmedchem.5b00216 | C-X-C chemokine receptor type 4 | 1 |
Data from ChEMBL 36 via Core Engine