Compound Detail
CHEMBL3220497
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Basic Information
| ChEMBL ID | CHEMBL3220497 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VWMWJCYJXWZIIP-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
454.9
MW (Da)
3.56
ALogP
8
HBA
3
HBD
114.6
PSA (Ų)
0.50
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.55
EC50 1 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 10 CHEMBL2637 | IC50 | 9.55 | 9.55 | 0.3 | 1 |
| Mitogen-activated protein kinase 9 CHEMBL4179 | IC50 | 9.17 | 9.17 | 0.7 | 1 |
| c-Jun N-terminal kinase, JNK CHEMBL2096667 | EC50 | 7.64 | 7.64 | 23.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 591.4 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 29.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 17.0 | % | Rattus norvegicus |
| T1/2 | 1.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 10 | IC50 | = | 0.28 | nM | 9.55 | Inhibition of JNK3 (unknown origin) using biotinylated ATF2 by HTRF method | - |
| Mitogen-activated protein kinase 9 | IC50 | = | 0.68 | nM | 9.17 | Inhibition of JNK2 (unknown origin) using biotinylated ATF2 by HTRF method | - |
| c-Jun N-terminal kinase, JNK | EC50 | = | 23.0 | nM | 7.64 | Inhibition of JNK in human U87MG cells overexpressing EGFR V3 mutant assessed as... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C1MD00219H | Rattus norvegicus | 4 |
| - | 10.1039/C1MD00219H | Brain | 2 |
| - | 10.1039/C1MD00219H | c-Jun N-terminal kinase, JNK | 2 |
| - | 10.1039/C1MD00219H | Mitogen-activated protein kinase 9 | 1 |
| - | 10.1039/C1MD00219H | Mitogen-activated protein kinase 10 | 1 |
| - | 10.1039/C1MD00219H | Plasma | 1 |
Data from ChEMBL 36 via Core Engine