Compound Detail
CHEMBL4435454
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O=C(/C=C/c1ccccc1)N[C@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1ccccc1)C1CC1
Basic Information
| ChEMBL ID | CHEMBL4435454 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DNFVIYJAAVOUSZ-LHNJYRFESA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
516.6
MW (Da)
1.49
ALogP
5
HBA
4
HBD
133.5
PSA (Ų)
0.25
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.2 | 4.9833 | 6270.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 6270.0 | nM | 5.2 | Inhibition of SARS coronavirus M protease using Dabcyl-KTSAVLQ-SGFRKM-E(Edans)-N... | 32045235 |
| Unchecked | IC50 | = | 11500.0 | nM | 4.94 | Inhibition of human coronavirus NL63 M protease using Dabcyl-KTSAVLQ-SGFRKM-E(Ed... | 32045235 |
| Unchecked | IC50 | = | 15380.0 | nM | 4.81 | Inhibition of Corona virus B3 protease 3C using DabcylKEALFQ-GPPQF-E(Edans)-NH2 ... | 32045235 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32045235 | 10.1021/acs.jmedchem.9b01828 | Unchecked | 4 |
Data from ChEMBL 36 via Core Engine