Compound Detail
CHEMBL19974
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CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCc1ccccc1)C(C)C)C(C)C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL19974 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QDQRVUVRQQHRNM-ZCBIBPQVSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
690.8
MW (Da)
-0.16
ALogP
8
HBA
8
HBD
263.2
PSA (Ų)
0.08
QED
2
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ribonucleoside-diphosphate reductase RR1 CHEMBL2095215 | IC50 | 5.4 | 5.11 | 4000.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.4 | 5.0433 | 4000.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 4000.0 | nM | 5.4 | Inhibitory potency against Herpes Simplex virus ribonucleotide reductase | - |
| Ribonucleoside-diphosphate reductase RR1 | IC50 | = | 4000.0 | nM | 5.4 | In vitro inhibitory activity against HSV ribonucleotide reductase | 7658449 |
| Unchecked | IC50 | = | 11000.0 | nM | 4.96 | The compound was tested in vitro for inhibitory activity against Herpes Simplex ... | - |
| Ribonucleoside-diphosphate reductase RR1 | IC50 | = | 15000.0 | nM | 4.82 | Inhibitory potency against Varicella zoster virus ribonucleotide reductase | - |
| Unchecked | IC50 | = | 17000.0 | nM | 4.77 | 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 |
| - | 10.1016/S0960-894X(96)00532-X | Unchecked | 1 |
| - | 10.1016/S0960-894X(96)00532-X | Ribonucleoside-diphosphate reductase RR1 | 1 |
| 7658449 | 10.1021/jm00018a022 | Ribonucleoside-diphosphate reductase RR1 | 1 |
Data from ChEMBL 36 via Core Engine