Compound Detail
CHEMBL331518
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CC(C)C[C@@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N1CCCC1)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)C(Cc1ccccc1)Cc1ccccc1)C(C)(C)C)C1(C(=O)O)CCCC1
Basic Information
| ChEMBL ID | CHEMBL331518 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UPRGJVBMXKNELK-HOMVEOSBSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
903.2
MW (Da)
4.25
ALogP
8
HBA
6
HBD
214.6
PSA (Ų)
0.10
QED
2
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ribonucleoside-diphosphate reductase RR1 CHEMBL2095215 | EC50 | 5.14 | 5.14 | 7300.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ribonucleoside-diphosphate reductase RR1 | EC50 | = | 7300.0 | nM | 5.14 | Inhibitory activity against HSV-1 in baby hamster kidney cell | 7658449 |
| Ribonucleoside-diphosphate reductase RR1 | EC50 | = | 7300.0 | nM | 5.14 | Inhibitory activity against HSV-2 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