Compound Detail
CHEMBL1801391
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Basic Information
| ChEMBL ID | CHEMBL1801391 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VSHQPGVRRHIKDU-VQHVLOKHSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
452.6
MW (Da)
4.39
ALogP
4
HBA
2
HBD
70.2
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PBMC CHEMBL613107 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| MAP kinase-activated protein kinase 2 CHEMBL2208 | IC50 | 6.6 | 6.6 | 253.0 | 1 |
| Mitogen-activated protein kinase 9 CHEMBL4179 | IC50 | 6.01 | 6.01 | 980.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PBMC | IC50 | = | 140.0 | nM | 6.85 | Antiinflammatory activity against LPS-induced TNFalpha release in human PBMC pre... | 20594847 |
| MAP kinase-activated protein kinase 2 | IC50 | = | 253.0 | nM | 6.6 | Inhibition of human MK2 using hsp27 peptide biotinyl-AYSRALSRQLSSGVSEIRCOOH as s... | 20594847 |
| Mitogen-activated protein kinase 9 | IC50 | = | 980.0 | nM | 6.01 | Inhibition of JNK2 | 20594847 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20594847 | 10.1016/j.bmcl.2010.04.024 | MAP kinase-activated protein kinase 2 | 2 |
| 20594847 | 10.1016/j.bmcl.2010.04.024 | PBMC | 1 |
| 20594847 | 10.1016/j.bmcl.2010.04.024 | Mitogen-activated protein kinase 9 | 1 |
Data from ChEMBL 36 via Core Engine