Compound Detail
CHEMBL192850
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3[nH]cnc3-c3ccc(F)cc3)cc21.CS(=O)(=O)O.CS(=O)(=O)O
Basic Information
| ChEMBL ID | CHEMBL192850 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XVALFXOLDAVCKM-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1181821 |
| Active Moiety | CHEMBL1181821 |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
399.4
MW (Da)
3.40
ALogP
6
HBA
2
HBD
106.7
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 8.37 | 8.37 | 4.3 | 1 |
| Mus musculus CHEMBL375 | IC50 | 7.18 | 7.18 | 65.7 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 559.23 | ng.hr.mL-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | IC50 | = | 4.3 | nM | 8.37 | Inhibition of human recombinant Mitogen activated protein kinase p38 alpha activ... | 15801819 |
| Mus musculus | IC50 | = | 65.7 | nM | 7.18 | Inhibitory concentration against TNF-alpha production in mouse macrophages | 15801819 |
| Cytochrome P450 3A4 | IC50 | = | 800.0 | nM | 6.1 | 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