Compound Detail
CHEMBL1938741
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CSC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3nnc(C(C)C)n3c2)n(-c2cccc(O)c2)n1
Basic Information
| ChEMBL ID | CHEMBL1938741 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IRZOFSUISHPPAA-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
5
PK Parameters
7
Publications
0
Known Names
Molecular Properties
587.8
MW (Da)
6.82
ALogP
9
HBA
3
HBD
109.4
PSA (Ų)
0.17
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PBMC CHEMBL613107 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 9600.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 77.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 200.0 | mL.min-1.g-1 | Rattus norvegicus |
| F | 5.0 | % | Rattus norvegicus |
| T1/2 | 1.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PBMC | IC50 | = | 2.0 | nM | 8.7 | Antiinflammatory activity in LPS-stimulated human isolated PBMC assessed as inhi... | 21888439 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21888439 | 10.1021/jm200677b | Rattus norvegicus | 5 |
| 21888439 | 10.1021/jm200677b | Liver microsomes | 3 |
| 21888439 | 10.1021/jm200677b | Mitogen-activated protein kinase 14 | 1 |
| 21888439 | 10.1021/jm200677b | Mitogen-activated protein kinase 11 | 1 |
| 21888439 | 10.1021/jm200677b | Mitogen-activated protein kinase 12 | 1 |
| 21888439 | 10.1021/jm200677b | PBMC | 1 |
| 21888439 | 10.1021/jm200677b | Plasma | 1 |
Data from ChEMBL 36 via Core Engine