Compound Detail
CHEMBL2316750
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COc1cccc(OCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)c2nc3ccccc3s2)C(C)C)c1
Basic Information
| ChEMBL ID | CHEMBL2316750 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IWZSFDORUMHIJN-KXDOSHFCSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
665.8
MW (Da)
3.25
ALogP
9
HBA
4
HBD
164.8
PSA (Ų)
0.17
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.12 | 6.12 | 750.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 750.0 | nM | 6.12 | Inhibition of SARS coronavirus 3C-like protease R188I mutant using H-TSAVLQSGFRK... | 23245752 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23245752 | 10.1016/j.bmc.2012.11.017 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine