Compound Detail
CHEMBL5598876
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O=C(Nc1cc(Cl)cc([C@H](Nc2cccc(-c3nn[nH]n3)c2)C(=O)NCc2ccccc2)c1)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5598876 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LHYUIDAAMVACEN-MHZLTWQESA-N |
2
Targets
4
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
568.0
MW (Da)
5.74
ALogP
7
HBA
4
HBD
133.9
PSA (Ų)
0.17
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Genome polyprotein CHEMBL5980 | IC50 | 5.19 | 5.1433 | 6415.0 | 3 |
| Nonstructural protein 3 CHEMBL4523954 | IC50 | 4.89 | 4.89 | 12824.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 10.0 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 2.888 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Genome polyprotein | IC50 | = | 6415.0 | nM | 5.19 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
| Genome polyprotein | IC50 | = | 7108.0 | nM | 5.15 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
| Genome polyprotein | IC50 | = | 8055.0 | nM | 5.09 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
| Nonstructural protein 3 | IC50 | = | 12824.0 | nM | 4.89 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5665440 | ADMET | 4 |
| - | 10.6019/CHEMBL5598561 | Nonstructural protein 3 | 3 |
| - | 10.6019/CHEMBL5604063 | Genome polyprotein | 3 |
| - | 10.6019/CHEMBL5674852 | ADMET | 2 |
| - | 10.6019/CHEMBL5604062 | Nonstructural protein 3 | 1 |
| - | 10.6019/CHEMBL5674854 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine