Compound Detail
CHEMBL279222
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CC(C)[C@H](NC(=O)C(Cc1ccccc1)Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)(C)C)C(=O)O)C(C)C
Basic Information
| ChEMBL ID | CHEMBL279222 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VNGRQBFLAZNLHJ-XGQIDOAOSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
823.0
MW (Da)
2.30
ALogP
8
HBA
7
HBD
240.4
PSA (Ų)
0.09
QED
2
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.52 | 5.6 | 300.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 300.0 | nM | 6.52 | The compound was tested in vitro for inhibitory activity against Herpes Simplex ... | - |
| Unchecked | IC50 | = | 21000.0 | nM | 4.68 | Inhibitory activity of YAGAVVNDL against Herpes Simplex Virus type 2 (HSV-2) rib... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(00)80215-2 | Unchecked | 3 |
Data from ChEMBL 36 via Core Engine