Compound Detail
CHEMBL142571
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C[S+]([O-])c1ccc(O)c(CSc2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)c1
Basic Information
| ChEMBL ID | CHEMBL142571 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PLFOYPGRPXGVAE-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
439.5
MW (Da)
5.01
ALogP
5
HBA
2
HBD
84.9
PSA (Ų)
0.33
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | IC50 | 6.0 | 5.62 | 1000.0 | 2 |
| Homo sapiens CHEMBL372 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of the release of interleukin-1-beta from peripheral blood mononuclea... | 12361396 |
| ADMET | IC50 | = | 5800.0 | nM | 5.24 | Inhibition of the release of tumor necrosis factor alpha from peripheral blood m... | 12361396 |
| Homo sapiens | IC50 | = | 13000.0 | nM | 4.89 | Ability to inhibit the release of interleukin-1-beta (IL-1 beta) from whole bloo... | 12361396 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12361396 | 10.1021/jm020873z | ADMET | 2 |
| 12361396 | 10.1021/jm020873z | Homo sapiens | 2 |
Data from ChEMBL 36 via Core Engine