Compound Detail
CHEMBL4786583
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O=C1/C(=N/Nc2ccc(Cl)c([N+](=O)[O-])c2)C(c2ccccc2)=NN1c1nc(-c2ccccc2)cs1
Basic Information
| ChEMBL ID | CHEMBL4786583 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VELQTEBILFDDQX-XAYXJRQQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
502.9
MW (Da)
5.59
ALogP
8
HBA
1
HBD
113.1
PSA (Ų)
0.27
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| THP-1 CHEMBL614245 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| THP-1 | IC50 | = | 110.0 | nM | 6.96 | Inhibition of LPS-induced TNFalpha production in human THP-1 cells incubated for... | 33479624 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33479624 | 10.1039/d0md00208a | THP-1 | 2 |
Data from ChEMBL 36 via Core Engine