Compound Detail
CHEMBL191053
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CCc1nc(-c2ccc(F)cc2)c(-c2ccc3nc(N)n(S(=O)(=O)C(C)C)c3c2)[nH]1.CS(=O)(=O)O
Basic Information
| ChEMBL ID | CHEMBL191053 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXAXHAIICLKOKA-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1181756 |
| Active Moiety | CHEMBL1181756 |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
427.5
MW (Da)
3.96
ALogP
6
HBA
2
HBD
106.7
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 8.33 | 8.33 | 4.7 | 1 |
| Mus musculus CHEMBL375 | IC50 | 7.33 | 7.33 | 47.2 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.36 | 5.36 | 4400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | - | uM.hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | IC50 | = | 4.7 | nM | 8.33 | Inhibition of human recombinant Mitogen activated protein kinase p38 alpha activ... | 15801819 |
| Mus musculus | IC50 | = | 47.2 | nM | 7.33 | Inhibitory concentration against TNF-alpha production in mouse macrophages | 15801819 |
| Cytochrome P450 3A4 | IC50 | = | 4400.0 | nM | 5.36 | 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