Compound Detail
CHEMBL191113
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CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3[nH]c(C4CCNCC4)nc3-c3ccccc3)cc21
Basic Information
| ChEMBL ID | CHEMBL191113 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AHYBUDNXNREQSI-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
464.6
MW (Da)
3.73
ALogP
7
HBA
3
HBD
118.7
PSA (Ų)
0.41
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 8.57 | 8.57 | 2.7 | 1 |
| Mus musculus CHEMBL375 | IC50 | 5.54 | 5.54 | 2885.0 | 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 | = | 2.7 | nM | 8.57 | Inhibition of human recombinant Mitogen activated protein kinase p38 alpha activ... | 15801819 |
| Mus musculus | IC50 | = | 2885.0 | nM | 5.54 | Inhibitory concentration against TNF-alpha production in mouse macrophages | 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