Compound Detail
CHEMBL2442076
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CC(C)C(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C)(C)C)c2ccsc2)cc1
Basic Information
| ChEMBL ID | CHEMBL2442076 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PCVUBRKQJSUBFP-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
532.7
MW (Da)
4.78
ALogP
7
HBA
2
HBD
109.2
PSA (Ų)
0.34
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1a CHEMBL3927 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.76 | 4.76 | 17200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1a | IC50 | = | 4100.0 | nM | 5.39 | Inhibition of SARS coronavirus 3CLpro | 24080461 |
| Unchecked | IC50 | = | 17200.0 | nM | 4.76 | Inhibition of Tylonycteris bat coronavirus HKU4 N-terminal His6-tagged 3CLpro ex... | 26190463 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26190463 | 10.1016/j.bmc.2015.06.039 | Unchecked | 3 |
| 24080461 | 10.1016/j.bmcl.2013.08.112 | Replicase polyprotein 1a | 1 |
Data from ChEMBL 36 via Core Engine