Compound Detail
CHEMBL120264
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CC(C)[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@H](C(=O)N[C@H](CO)CC(C)(C)C)C1(C(=O)O)CCCC1)C(C)(C)C)N(C)C(=O)CCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL120264 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KEQHTXSUCBEFIM-RNPFFROYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
827.1
MW (Da)
3.17
ALogP
8
HBA
6
HBD
214.6
PSA (Ų)
0.12
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ribonucleoside-diphosphate reductase RR1 CHEMBL2095215 | EC50 | 4.46 | 4.37 | 35000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ribonucleoside-diphosphate reductase RR1 | EC50 | = | 35000.0 | nM | 4.46 | Inhibitory activity against HSV-2 in baby hamster kidney cell | 7658449 |
| Ribonucleoside-diphosphate reductase RR1 | EC50 | = | 52000.0 | nM | 4.28 | Inhibitory activity against HSV-1 in baby hamster kidney cell | 7658449 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7658449 | 10.1021/jm00018a022 | Ribonucleoside-diphosphate reductase RR1 | 2 |
Data from ChEMBL 36 via Core Engine