Compound Detail
CHEMBL4633636
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CCCCCC(=O)N[C@H](C(=O)NCc1ccc(NC(=N)N)nc1)c1ccc(OCc2ccccc2)cc1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4633636 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BRSZXJLRINXERP-SNYZSRNZSA-N |
| Parent Compound | CHEMBL4650659 |
| Active Moiety | CHEMBL4650659 |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
502.6
MW (Da)
4.02
ALogP
5
HBA
5
HBD
142.2
PSA (Ų)
0.14
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.72
EC50 1 meas. best 5.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Genome polyprotein CHEMBL5980 | EC50 | 5.23 | 5.23 | 5900.0 | 1 |
| Genome polyprotein CHEMBL5980 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
| Genome polyprotein CHEMBL5419 | IC50 | 4.64 | 4.64 | 23000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Genome polyprotein | EC50 | = | 5900.0 | nM | 5.23 | Inhibition of Dengue virus serotype 2 NS2B-NS3 protease transfected in human HeL... | 32605372 |
| Genome polyprotein | IC50 | = | 19000.0 | nM | 4.72 | Inhibition of Dengue virus serotype 2 NS2B-NS3 protease expressed in Escherichia... | 32605372 |
| Genome polyprotein | IC50 | = | 23000.0 | nM | 4.64 | Inhibition of West Nile virus NS2B-NS3 protease expressed in Escherichia coli BL... | 32605372 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32605372 | 10.1021/acs.jmedchem.0c00413 | Genome polyprotein | 6 |
| 32605372 | 10.1021/acs.jmedchem.0c00413 | HeLa | 1 |
| 32605372 | 10.1021/acs.jmedchem.0c00413 | Trypsin | 1 |
| 32605372 | 10.1021/acs.jmedchem.0c00413 | Prothrombin | 1 |
| 32605372 | 10.1021/acs.jmedchem.0c00413 | Huh-7 | 1 |
| 32605372 | 10.1021/acs.jmedchem.0c00413 | dengue virus type 2 | 1 |
Data from ChEMBL 36 via Core Engine