Compound Detail
CHEMBL118999
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CSCC[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C)C(C)C)[C@@H](C)O
Basic Information
| ChEMBL ID | CHEMBL118999 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | OEQFDIFOFSMHOP-YQEBCOOESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
902.2
MW (Da)
-0.88
ALogP
12
HBA
11
HBD
316.4
PSA (Ų)
0.05
QED
3
Ro5 Violations
28
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HLA class I histocompatibility antigen, A alpha chain CHEMBL2632 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HLA class I histocompatibility antigen, A alpha chain | IC50 | = | 27.99 | nM | 7.55 | MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding o... | 11606121 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11606121 | 10.1021/jm010021j | HLA class I histocompatibility antigen, A alpha chain | 1 |
Data from ChEMBL 36 via Core Engine