Compound Detail
CHEMBL193247
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CS(=O)(=O)O.CS(=O)(=O)O.Nc1nc2ccc(-c3[nH]c(-c4c(F)cccc4F)nc3-c3ccccc3)cc2n1S(=O)(=O)C1CCCC1
Basic Information
| ChEMBL ID | CHEMBL193247 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OPHKHUCQAYSHKT-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1181840 |
| Active Moiety | CHEMBL1181840 |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
519.6
MW (Da)
5.74
ALogP
6
HBA
2
HBD
106.7
PSA (Ų)
0.31
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mus musculus CHEMBL375 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 7.7 | 7.7 | 19.9 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 467.62 | ng.hr.mL-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mus musculus | IC50 | = | 6.0 | nM | 8.22 | Inhibitory concentration against TNF-alpha production in mouse macrophages | 15801819 |
| Mitogen-activated protein kinase 14 | IC50 | = | 19.9 | nM | 7.7 | Inhibition of human recombinant Mitogen activated protein kinase p38 alpha activ... | 15801819 |
| Cytochrome P450 3A4 | IC50 | = | 13000.0 | nM | 4.89 | In vitro inhibitory concentration against Cytochrome P450 3A4 | 15801819 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15801819 | 10.1021/jm048978k | Mus musculus | 2 |
| 15801819 | 10.1021/jm048978k | Mitogen-activated protein kinase 14 | 1 |
| 15801819 | 10.1021/jm048978k | Cytochrome P450 3A4 | 1 |
| 15801819 | 10.1021/jm048978k | ADMET | 1 |
Data from ChEMBL 36 via Core Engine