Compound Detail
CHEMBL192889
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CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3[nH]c(-c4c(Cl)cccc4Cl)nc3-c3ccccc3)cc21.CS(=O)(=O)O
Basic Information
| ChEMBL ID | CHEMBL192889 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VOPZUEGYBUVNRC-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1181823 |
| Active Moiety | CHEMBL1181823 |
4
Targets
5
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
526.5
MW (Da)
6.24
ALogP
6
HBA
2
HBD
106.7
PSA (Ų)
0.28
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Macrophage CHEMBL612578 | IC50 | 8.59 | 8.59 | 2.6 | 1 |
| Mus musculus CHEMBL375 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 7.82 | 7.82 | 15.3 | 2 |
| Mitogen-activated protein kinase 14 CHEMBL2336 | IC50 | 7.41 | 7.41 | 38.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 8949.65 | ng.hr.mL-1 | Rattus norvegicus |
| F | 55.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Macrophage | IC50 | = | 2.6 | nM | 8.59 | Inhibition of LPS-stimulated TNFalpha production in mouse peritoneal macrophages | 18039577 |
| Mus musculus | IC50 | = | 3.4 | nM | 8.47 | Inhibitory concentration against TNF-alpha production in mouse macrophages | 15801819 |
| Mitogen-activated protein kinase 14 | IC50 | = | 15.3 | nM | 7.82 | Inhibition of human recombinant Mitogen activated protein kinase p38 alpha activ... | 15801819 |
| Mitogen-activated protein kinase 14 | IC50 | = | 15.3 | nM | 7.82 | Inhibition of human recombinant p38alpha | 18039577 |
| Mitogen-activated protein kinase 14 | IC50 | = | 38.9 | nM | 7.41 | Inhibition of mouse p38alpha in anisomycin-stimulated RAW 264.7 cells by ELISA | 18039577 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15801819 | 10.1021/jm048978k | Mus musculus | 2 |
| 15801819 | 10.1021/jm048978k | ADMET | 2 |
| 18039577 | 10.1016/j.bmcl.2007.10.106 | Mitogen-activated protein kinase 14 | 2 |
| 15801819 | 10.1021/jm048978k | Mitogen-activated protein kinase 14 | 1 |
| 15801819 | 10.1021/jm048978k | Cytochrome P450 3A4 | 1 |
| 18039577 | 10.1016/j.bmcl.2007.10.106 | Macrophage | 1 |
Data from ChEMBL 36 via Core Engine