Compound Detail
CHEMBL181276
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C[C@@H](N)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
Basic Information
| ChEMBL ID | CHEMBL181276 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | AKWRNBWMGFUAMF-ZESMOPTKSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
856.9
MW (Da)
-8.45
ALogP
16
HBA
16
HBD
437.3
PSA (Ų)
0.05
QED
3
Ro5 Violations
24
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 10.22 | 9.855 | 0.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 0.06 | nM | 10.22 | Antagonist activity at CCR5 (unknown origin) expressed in human HOS cells co-exp... | 32947226 |
| C-C chemokine receptor type 5 | IC50 | = | 0.32 | nM | 9.49 | Antagonist activity at CCR5 (unknown origin) expressed in human HOS cells co-exp... | 32947226 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 32947226 | 10.1016/j.ejmech.2020.112819 | C-C chemokine receptor type 5 | 2 |
| 15713414 | 10.1016/j.bmcl.2004.12.071 | T-cell surface glycoprotein CD4 | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine