Compound Detail
CHEMBL109732
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CC(Nc1cc(-c2[nH]c(SCc3ccc([S+](C)[O-])cc3)nc2-c2ccc(F)cc2)ccn1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL109732 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SZLYSQJIZDNCQP-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
542.7
MW (Da)
7.48
ALogP
5
HBA
2
HBD
76.7
PSA (Ų)
0.15
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MAP kinase p38 CHEMBL2094115 | IC50 | 7.4 | 6.67 | 40.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MAP kinase p38 | IC50 | = | 40.0 | nM | 7.4 | Inhibitory activity against induction of IL-1-beta release in PBMCs | 12852754 |
| MAP kinase p38 | IC50 | = | 270.0 | nM | 6.57 | Inhibitory activity against mitogen-activated protein kinase p38 at 10 e-4 to 10... | 12852754 |
| MAP kinase p38 | IC50 | = | 910.0 | nM | 6.04 | Inhibitory activity against TNF-alpha release in PBM cells | 12852754 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12852754 | 10.1021/jm030766k | MAP kinase p38 | 3 |
Data from ChEMBL 36 via Core Engine