Compound Detail
CHEMBL5437159
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CC(C)(C)Oc1ccc(C[C@H](NC(=O)[C@@H]2[C@H]3CCC[C@H]3CN2C(=O)[C@@H](NC(=O)CC23CC4CC(CC(C4)C2)C3)C(C)(C)C)C(=O)C(=O)NC2CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL5437159 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VPMBABHRCWFDOO-UWTNPYIMSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
731.0
MW (Da)
5.50
ALogP
6
HBA
3
HBD
133.9
PSA (Ų)
0.24
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.76
IC50 1 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| enterovirus D68 CHEMBL613204 | EC50 | 5.76 | 5.76 | 1730.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 180.0 | nM | 6.75 | Inhibition of Enterovirus D68 US/KY/14-18953 2A protease expressed in Escherichi... | 37857371 |
| enterovirus D68 | EC50 | = | 1730.0 | nM | 5.76 | Antiviral activity against enterovirus D68 US/MO/14-18947 infected in human RD c... | 37857371 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37857371 | 10.1021/acs.jmedchem.3c00995 | Unchecked | 1 |
| 37857371 | 10.1021/acs.jmedchem.3c00995 | enterovirus D68 | 1 |
| 37857371 | 10.1021/acs.jmedchem.3c00995 | RD | 1 |
Data from ChEMBL 36 via Core Engine