Compound Detail
CHEMBL318787
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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)[C@H](C)N)C(C)C)C(C)C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL318787 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | NCQHKVZIYZMHRJ-KZVLABISSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
629.7
MW (Da)
-2.45
ALogP
9
HBA
9
HBD
289.2
PSA (Ų)
0.07
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ribonucleoside-diphosphate reductase large subunit CHEMBL3840 | IC50 | 4.44 | 4.44 | 36000.0 | 1 |
| Ribonucleoside-diphosphate reductase RR1 CHEMBL2095215 | IC50 | 4.24 | 4.24 | 58000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ribonucleoside-diphosphate reductase large subunit | IC50 | = | 36000.0 | nM | 4.44 | Inhibitory activity against HSV-1 Ribonucleoside diphosphate reductase was deter... | 2153825 |
| Ribonucleoside-diphosphate reductase RR1 | IC50 | = | 58000.0 | nM | 4.24 | In vitro inhibitory activity against HSV ribonucleotide reductase | 7658449 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2153825 | 10.1021/jm00164a040 | Ribonucleoside-diphosphate reductase large subunit | 2 |
| 2153825 | 10.1021/jm00164a040 | Ribonucleoside-diphosphate reductase RR1 | 1 |
| 8411018 | 10.1021/jm00072a021 | Unchecked | 1 |
| 7658449 | 10.1021/jm00018a022 | Ribonucleoside-diphosphate reductase RR1 | 1 |
Data from ChEMBL 36 via Core Engine