Compound Detail
CHEMBL5399008
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CC(C)(C)[C@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)N[C@H](C(=O)C(=O)NC1CC1)C1CCCC1
Basic Information
| ChEMBL ID | CHEMBL5399008 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ULKVZJQTKCREFS-VJEPCNCASA-N |
2
Targets
4
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
636.9
MW (Da)
4.27
ALogP
5
HBA
3
HBD
124.7
PSA (Ų)
0.31
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.8
IC50 1 meas. best 6.7
Ki 1 meas. best 6.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| enterovirus D68 CHEMBL613204 | EC50 | 7.8 | 7.38 | 15.9 | 2 |
| Unchecked CHEMBL612545 | Ki | 6.95 | 6.95 | 111.8 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| enterovirus D68 | EC50 | = | 15.92 | nM | 7.8 | Antiviral activity against enterovirus D68 US/MO/14-18947 infected in human RD c... | 37857371 |
| enterovirus D68 | EC50 | = | 110.0 | nM | 6.96 | Antiviral activity against enterovirus D68 US/MO/14-18947 infected in human RD c... | 37857371 |
| Unchecked | Ki | = | 111.8 | nM | 6.95 | Binding affinity to Enterovirus D68 US/KY/14-18953 2A protease expressed in Esch... | 37857371 |
| Unchecked | IC50 | = | 200.0 | nM | 6.7 | Inhibition of Enterovirus D68 US/KY/14-18953 2A protease expressed in Escherichi... | 37857371 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37857371 | 10.1021/acs.jmedchem.3c00995 | Unchecked | 2 |
| 37857371 | 10.1021/acs.jmedchem.3c00995 | enterovirus D68 | 2 |
| 37857371 | 10.1021/acs.jmedchem.3c00995 | RD | 1 |
Data from ChEMBL 36 via Core Engine