Compound Detail
CHEMBL4086934
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C#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](COP(=O)(N[C@@H](C)C(=O)OCC(CC)CC)Oc2ccccc2)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL4086934 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QTDVXHLVGTTWEI-BWYRJIPMSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
601.6
MW (Da)
2.42
ALogP
12
HBA
4
HBD
179.8
PSA (Ų)
0.13
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human orthopneumovirus CHEMBL613127 | EC50 | 6.12 | 6.04 | 750.0 | 2 |
| Ebolavirus CHEMBL4434621 | EC50 | 5.41 | 5.41 | 3900.0 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 5.16 | 5.16 | 6900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human orthopneumovirus | EC50 | = | 750.0 | nM | 6.12 | Antiviral activity against RSV A2 infected in HEp-2 cells assessed as reduction ... | 33835812 |
| Human orthopneumovirus | EC50 | = | 1100.0 | nM | 5.96 | Antiviral activity against Respiratory syncytial virus A2 infected in human Hep2... | 28124907 |
| Ebolavirus | EC50 | = | 3900.0 | nM | 5.41 | Antiviral activity against GFP-fused Ebolavirus infected in TERT-immortalized HM... | 28124907 |
| Hepatitis C virus | EC50 | = | 6900.0 | nM | 5.16 | Antiviral activity against Hepatitis C virus genotype 1b infected in human HuH7 ... | 28124907 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28124907 | 10.1021/acs.jmedchem.6b01594 | Ebolavirus | 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 |
| 33835812 | 10.1021/acs.jmedchem.1c00071 | Human orthopneumovirus | 1 |
| 33835812 | 10.1021/acs.jmedchem.1c00071 | HEp-2 | 1 |
| 33835812 | 10.1021/acs.jmedchem.1c00071 | No relevant target | 1 |
| 33835812 | 10.1021/acs.jmedchem.1c00071 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine