Compound Detail
CHEMBL3120789
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CCC(CC)COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@](C)(O)[C@@H]1O)Oc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL3120789 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AJUZSILXPPXOCL-MOJYSVATSA-N |
2
Targets
4
Activities
1
Assay Types
7
PK Parameters
15
Publications
0
Known Names
Molecular Properties
616.6
MW (Da)
2.70
ALogP
13
HBA
4
HBD
203.6
PSA (Ų)
0.16
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 6.43 | 6.395 | 370.0 | 2 |
| Ebolavirus CHEMBL4434621 | EC50 | 4.89 | 4.73 | 13000.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 12.33 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 129.49 | ng.hr.mL-1 | Canis lupus familiaris |
| Cmax | 2260.0 | nM | Mesocricetus auratus |
| Cmax | 8330.0 | nM | Mesocricetus auratus |
| Cmax | 0.2 | nM | Homo sapiens |
| F | 5.4 | % | Mesocricetus auratus |
| T1/2 | 1.233 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 370.0 | nM | 6.43 | Antiviral activity against Hepatitis C virus genotype 1b infected in human HuH7 ... | 28124907 |
| Hepatitis C virus | EC50 | = | 440.0 | nM | 6.36 | Antiviral activity against HCV genotype 1b infected in human HuH7 cells assessed... | 23547794 |
| Ebolavirus | EC50 | = | 13000.0 | nM | 4.89 | Antiviral activity against GFP-fused Ebolavirus infected in TERT-immortalized HM... | 28124907 |
| Ebolavirus | EC50 | = | 27000.0 | nM | 4.57 | Antiviral activity against Ebolavirus Kikwit infected in human HeLa cells assess... | 28124907 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23547794 | 10.1021/jm400201a | Canis familiaris | 3 |
| 23547794 | 10.1021/jm400201a | Syrian golden hamster | 3 |
| 23547794 | 10.1021/jm400201a | Caco-2 | 2 |
| 23547794 | 10.1021/jm400201a | No relevant target | 2 |
| 28124907 | 10.1021/acs.jmedchem.6b01594 | Ebolavirus | 2 |
| 23547794 | 10.1021/jm400201a | Hepatocyte | 1 |
| 23547794 | 10.1021/jm400201a | Liver | 1 |
| 23547794 | 10.1021/jm400201a | ADMET | 1 |
| 23547794 | 10.1021/jm400201a | Huh-7 | 1 |
| 23547794 | 10.1021/jm400201a | Hepatitis C virus | 1 |
| 28124907 | 10.1021/acs.jmedchem.6b01594 | Human orthopneumovirus | 1 |
| 28124907 | 10.1021/acs.jmedchem.6b01594 | Hepatitis C virus | 1 |
| 28124907 | 10.1021/acs.jmedchem.6b01594 | HEp-2 | 1 |
| 28124907 | 10.1021/acs.jmedchem.6b01594 | Huh-7 | 1 |
| 28124907 | 10.1021/acs.jmedchem.6b01594 | MT4 | 1 |
Data from ChEMBL 36 via Core Engine