Compound Detail
CHEMBL308939
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C[C@H](Nc1nccc(-c2[nH]c(C3CCNCC3)nc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL308939 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PTPMBQNCXYRTGN-KRWDZBQOSA-N |
3
Targets
4
Activities
1
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
492.6
MW (Da)
6.19
ALogP
5
HBA
3
HBD
78.5
PSA (Ų)
0.30
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MAP kinase p38 CHEMBL2094115 | IC50 | 9.12 | 8.67 | 0.8 | 2 |
| Mitogen-activated protein kinase 9 CHEMBL4179 | IC50 | 5.76 | 5.76 | 1750.0 | 1 |
| RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 146.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | - | nM | Rattus norvegicus |
| F | - | % | Rattus norvegicus |
| T1/2 | 0.01667 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MAP kinase p38 | IC50 | = | 0.75 | nM | 9.12 | Inhibition of Mitogen-activated protein kinase p38 | 10377223 |
| MAP kinase p38 | IC50 | = | 6.0 | nM | 8.22 | Inhibition of LPS-induced release of Tumor necrosis factor-alpha (TNF-alpha) fro... | 10377223 |
| Mitogen-activated protein kinase 9 | IC50 | = | 1750.0 | nM | 5.76 | Inhibition of c-Jun N-terminal kinase 2-alpha 1 | 10377223 |
| RAF proto-oncogene serine/threonine-protein kinase | IC50 | = | 3500.0 | nM | 5.46 | Inhibition of human c-Raf kinase | 10377223 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10377223 | 10.1021/jm9805236 | Rattus norvegicus | 4 |
| 10377223 | 10.1021/jm9805236 | MAP kinase p38 | 2 |
| 10377223 | 10.1021/jm9805236 | RAF proto-oncogene serine/threonine-protein kinase | 1 |
| 10377223 | 10.1021/jm9805236 | Mitogen-activated protein kinase 9 | 1 |
| 10377223 | 10.1021/jm9805236 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine