Compound Detail
CHEMBL1938762
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CSCC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3nnc(-c4ccccc4SCCO)n3c2)n(-c2ccc(O)c(Cl)c2)n1
Basic Information
| ChEMBL ID | CHEMBL1938762 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AIDYWNSHBSIDAN-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
746.4
MW (Da)
8.14
ALogP
11
HBA
4
HBD
129.6
PSA (Ų)
0.09
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PBMC CHEMBL613107 | IC50 | 8.24 | 8.24 | 5.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PBMC | IC50 | = | 5.7 | nM | 8.24 | Antiinflammatory activity in LPS-stimulated human isolated PBMC assessed as inhi... | 21888439 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21888439 | 10.1021/jm200677b | PBMC | 1 |
| 21888439 | 10.1021/jm200677b | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine