Compound Detail
CHEMBL5424560
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
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)Cc1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL5424560 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LKMCLLGSSOCCFW-QMZILNKTSA-N |
2
Targets
3
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
593.8
MW (Da)
4.82
ALogP
4
HBA
2
HBD
95.6
PSA (Ų)
0.40
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.89
IC50 1 meas. best 5.74
Ki 1 meas. best 6.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 6.56 | 6.56 | 275.8 | 1 |
| enterovirus D68 CHEMBL613204 | EC50 | 5.89 | 5.89 | 1300.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.74 | 5.74 | 1820.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 275.8 | nM | 6.56 | Binding affinity to Enterovirus D68 US/KY/14-18953 2A protease expressed in Esch... | 37857371 |
| enterovirus D68 | EC50 | = | 1300.0 | nM | 5.89 | Antiviral activity against enterovirus D68 US/MO/14-18947 infected in human RD c... | 37857371 |
| Unchecked | IC50 | = | 1820.0 | nM | 5.74 | 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 | 1 |
| 37857371 | 10.1021/acs.jmedchem.3c00995 | RD | 1 |
Data from ChEMBL 36 via Core Engine