Compound Detail
CHEMBL306879
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CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C)C(C)C
Basic Information
| ChEMBL ID | CHEMBL306879 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AQBCDIPFESZHSZ-KKYXJMJZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
654.8
MW (Da)
-0.64
ALogP
8
HBA
7
HBD
240.4
PSA (Ų)
0.10
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ribonucleoside-diphosphate reductase RR1 CHEMBL2095215 | IC50 | 6.06 | 6.06 | 880.0 | 1 |
| Ribonucleoside-diphosphate reductase large subunit CHEMBL3840 | IC50 | 6.06 | 6.06 | 880.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ribonucleoside-diphosphate reductase RR1 | IC50 | = | 880.0 | nM | 6.06 | In vitro inhibitory activity against HSV ribonucleotide reductase | 7658449 |
| Ribonucleoside-diphosphate reductase large subunit | IC50 | = | 880.0 | nM | 6.06 | Inhibitory activity against Herpes simplex virus (HSV) ribonucleotide reductase ... | 8667361 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7658449 | 10.1021/jm00018a022 | Ribonucleoside-diphosphate reductase RR1 | 1 |
| 8667361 | 10.1021/jm950825x | Ribonucleoside-diphosphate reductase large subunit | 1 |
Data from ChEMBL 36 via Core Engine