Compound Detail
CHEMBL1405735
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Basic Information
| ChEMBL ID | CHEMBL1405735 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KMPOAXYUGWTIIV-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
445.6
MW (Da)
5.64
ALogP
4
HBA
1
HBD
75.4
PSA (Ų)
0.49
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1a CHEMBL3927 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| 3C-like protease CHEMBL1293307 | IC50 | 5.65 | 5.65 | 2227.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.47 | 4.47 | 34000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1a | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of SARS-CoV 3CLpro expressed in Escherichia coli BL21 (DE3) by FRET a... | 23231439 |
| Replicase polyprotein 1ab | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of SARS-CoV-2 3CL protease using (E-EDANS)RELNGGAPI(K-DABCYL)S EDANS ... | 26878082 |
| 3C-like protease | IC50 | = | 2227.0 | nM | 5.65 | PUBCHEM_BIOASSAY: QFRET-based dose response biochemical high throughput screenin... | - |
| Unchecked | IC50 | = | 34159.0 | nM | 4.47 | PUBCHEM_BIOASSAY: Luminescence-based counterscreen for inhibitors of the SARS co... | - |
| Unchecked | IC50 | = | 34000.0 | nM | 4.47 | Inhibition of SARS-CoV PL-pro after 10 mins by luminescence assay | 23231439 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23231439 | 10.1021/jm301580n | Unchecked | 1 |
| 23231439 | 10.1021/jm301580n | Replicase polyprotein 1a | 1 |
| 26878082 | 10.1021/acs.jmedchem.5b01461 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine