Compound Detail
CHEMBL4074442
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CCOC(=O)[C@H](CC)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4074442 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KVQDEXFJXKHION-QHDZDIIGSA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
560.5
MW (Da)
1.29
ALogP
13
HBA
4
HBD
203.6
PSA (Ų)
0.19
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ebolavirus CHEMBL4434621 | EC50 | 5.8 | 5.435 | 1585.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 26.4 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ebolavirus | EC50 | = | 1585.0 | nM | 5.8 | Antiviral activity against GFP-fused Ebolavirus infected in TERT-immortalized HM... | 28124907 |
| Ebolavirus | EC50 | = | 8470.0 | nM | 5.07 | Antiviral activity against Ebolavirus Kikwit infected in human HeLa cells assess... | 28124907 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28124907 | 10.1021/acs.jmedchem.6b01594 | Ebolavirus | 2 |
| 28124907 | 10.1021/acs.jmedchem.6b01594 | MT4 | 1 |
| 28124907 | 10.1021/acs.jmedchem.6b01594 | Plasma | 1 |
| 28124907 | 10.1021/acs.jmedchem.6b01594 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine