Compound Detail
CHEMBL516802
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O=C(c1ccc(/C=C/c2cc(-c3cc4c(=O)[nH]cnc4[nH]3)ccn2)cc1)N1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL516802 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DSHFYIZZAXPSDI-ZZXKWVIFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
427.5
MW (Da)
2.96
ALogP
5
HBA
2
HBD
104.0
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MAP kinase-activated protein kinase 2 CHEMBL2208 | IC50 | 7.38 | 7.38 | 42.0 | 1 |
| PBMC CHEMBL613107 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MAP kinase-activated protein kinase 2 | IC50 | = | 42.0 | nM | 7.38 | Inhibition of human MK2 | 18945615 |
| PBMC | IC50 | = | 150.0 | nM | 6.82 | Inhibition of LPS-stimulated TNFalpha release from human PBMC after 3 hrs | 18945615 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18945615 | 10.1016/j.bmcl.2008.10.039 | MAP kinase-activated protein kinase 2 | 1 |
| 18945615 | 10.1016/j.bmcl.2008.10.039 | PBMC | 1 |
| 18945615 | 10.1016/j.bmcl.2008.10.039 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine