Compound Detail
CHEMBL96993
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CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N1CCCC1)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 | CHEMBL96993 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AGVDOEDTEWLKPJ-GMQPWBGISA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
835.0
MW (Da)
2.44
ALogP
8
HBA
7
HBD
240.4
PSA (Ų)
0.09
QED
2
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ribonucleoside-diphosphate reductase RR1 CHEMBL2095215 | IC50 | 9.15 | 8.405 | 0.7 | 2 |
| Unchecked CHEMBL612545 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.7 | nM | 9.15 | Inhibitory potency against Herpes Simplex virus ribonucleotide reductase | - |
| Ribonucleoside-diphosphate reductase RR1 | IC50 | = | 0.7 | nM | 9.15 | In vitro inhibitory activity against HSV ribonucleotide reductase | 7658449 |
| Ribonucleoside-diphosphate reductase RR1 | IC50 | = | 22.0 | nM | 7.66 | Inhibitory potency against Varicella zoster virus ribonucleotide reductase | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 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