Compound Detail
CHEMBL18113
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CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)NCc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(Cc1ccccc1)Cc1ccccc1)C(C)C)C(C)C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL18113 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZJLQKNGBXYDKJA-DHYTYFKNSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
871.0
MW (Da)
3.14
ALogP
8
HBA
8
HBD
249.2
PSA (Ų)
0.06
QED
2
Ro5 Violations
25
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.4 | 5.53 | 400.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 400.0 | nM | 6.4 | The compound was tested in vitro for inhibitory activity against Herpes Simplex ... | - |
| Unchecked | IC50 | = | 22000.0 | nM | 4.66 | 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