Compound Detail
CHEMBL4475926
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Basic Information
| ChEMBL ID | CHEMBL4475926 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WHSFESQVBRKCEG-UHFFFAOYSA-N |
1
Targets
3
Activities
3
Assay Types
1
PK Parameters
1
Publications
0
Known Names
Molecular Properties
279.3
MW (Da)
0.68
ALogP
6
HBA
1
HBD
95.0
PSA (Ų)
0.82
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.7
Kd 1 meas. best 5.12
Ki 1 meas. best 4.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4295557 | Kd | 5.12 | 5.12 | 7600.0 | 1 |
| Replicase polyprotein 1ab CHEMBL4295557 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
| Replicase polyprotein 1ab CHEMBL4295557 | Ki | 4.44 | 4.44 | 36600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 3.2 | 10'3/M/s | Middle East respiratory syndrome-related coronavirus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | Kd | = | 7600.0 | nM | 5.12 | Binding affinity to MERS-CoV papain-like protease by SPR analysis | 30940566 |
| Replicase polyprotein 1ab | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of MERS-CoV papain-like protease using Z-Arg-Leu-Arg-Gly-Gly-AMC as s... | 30940566 |
| Replicase polyprotein 1ab | Ki | = | 36600.0 | nM | 4.44 | Competitive-inhibition of MERS-CoV papain-like protease using varying levels of ... | 30940566 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30940566 | 10.1016/j.bmc.2019.03.050 | Replicase polyprotein 1ab | 10 |
Data from ChEMBL 36 via Core Engine