Compound Detail
CHEMBL2386713
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CC[C@@H](C)[C@H]1NC(=O)[C@@H](C)NC(=O)c2ccccc2NC(=O)[C@@H]([C@@H](O)c2ccccc2)N(C)C1=O
Basic Information
| ChEMBL ID | CHEMBL2386713 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AQBNNSWAQPPMPF-ITTSEUISSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
480.6
MW (Da)
1.85
ALogP
5
HBA
4
HBD
127.8
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MOLT-4 CHEMBL614177 | IC50 | 5.21 | 5.21 | 6200.0 | 1 |
| U-937 CHEMBL612794 | IC50 | 5.19 | 5.19 | 6400.0 | 1 |
| Influenza A virus CHEMBL613740 | IC50 | 5.09 | 4.955 | 8100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MOLT-4 | IC50 | = | 6200.0 | nM | 5.21 | Cytotoxicity against human MOLT4 cells by MTT assay | 23806112 |
| U-937 | IC50 | = | 6400.0 | nM | 5.19 | Cytotoxicity against human U937 cells by MTT assay | 23806112 |
| Influenza A virus | IC50 | = | 8100.0 | nM | 5.09 | Antiviral activity against Influenza A virus A/Hong Kong/8/68(H3N2) infected in ... | 23806112 |
| Influenza A virus | IC50 | = | 15000.0 | nM | 4.82 | Antiviral activity against Influenza A virus (A/WSN/1933(H1N1)) infected in dog ... | 23806112 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23806112 | 10.1021/np300897v | Influenza A virus | 2 |
| 23806112 | 10.1021/np300897v | MOLT-4 | 1 |
| 23806112 | 10.1021/np300897v | U-937 | 1 |
Data from ChEMBL 36 via Core Engine