Compound Detail
CHEMBL430907
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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)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(C)C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL430907 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | FXXZRFUMSFDETL-CEDRMGBBSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
921.0
MW (Da)
-3.40
ALogP
13
HBA
13
HBD
396.7
PSA (Ų)
0.04
QED
3
Ro5 Violations
27
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 4.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ribonucleoside-diphosphate reductase RR1 CHEMBL2095215 | IC50 | 4.6 | 4.4733 | 25000.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 4.6 | 4.51 | 25000.0 | 2 |
| Ribonucleoside-diphosphate reductase large subunit CHEMBL1830 | IC50 | 4.22 | 4.22 | 60000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ribonucleoside-diphosphate reductase RR1 | IC50 | = | 25000.0 | nM | 4.6 | Compound was tested in vitro for inhibitory activity against Herpes Simplex Viru... | - |
| Unchecked | IC50 | = | 25000.0 | nM | 4.6 | Inhibitory potency against Herpes Simplex virus ribonucleotide reductase | - |
| Ribonucleoside-diphosphate reductase RR1 | IC50 | = | 36000.0 | nM | 4.44 | Inhibitory activity was determined against HSV-1 Ribonucleoside diphosphate redu... | 2153825 |
| Unchecked | IC50 | = | 38000.0 | nM | 4.42 | Inhibition of Herpes simplex virus type 1 ribonucleotide reductase | 8411018 |
| Ribonucleoside-diphosphate reductase RR1 | IC50 | = | 42000.0 | nM | 4.38 | Inhibitory potency against Varicella zoster virus ribonucleotide reductase | - |
| Ribonucleoside-diphosphate reductase large subunit | IC50 | = | 60000.0 | nM | 4.22 | Inhibitory concentration against HSV-1 ribonucleotide reductase R1 protein bindi... | 1310120 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2153825 | 10.1021/jm00164a040 | Ribonucleoside-diphosphate reductase RR1 | 2 |
| - | 10.1016/S0960-894X(00)80215-2 | Ribonucleoside-diphosphate reductase RR1 | 1 |
| - | 10.1016/S0960-894X(96)00532-X | Unchecked | 1 |
| - | 10.1016/S0960-894X(96)00532-X | Ribonucleoside-diphosphate reductase RR1 | 1 |
| 1310120 | 10.1021/jm00080a021 | Ribonucleoside-diphosphate reductase large subunit | 1 |
| 8411018 | 10.1021/jm00072a021 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine