Compound Detail
CHEMBL1779485
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Basic Information
| ChEMBL ID | CHEMBL1779485 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WEUREPGHRFDCFG-DEOSSOPVSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
448.5
MW (Da)
2.31
ALogP
7
HBA
3
HBD
114.0
PSA (Ų)
0.48
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MAP kinase-activated protein kinase 2 CHEMBL2208 | EC50 | 8.16 | 7.28 | 6.9 | 2 |
| PBMC CHEMBL613107 | EC50 | 6.37 | 6.37 | 430.0 | 1 |
| THP-1 CHEMBL614245 | EC50 | 6.01 | 6.01 | 980.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MAP kinase-activated protein kinase 2 | EC50 | = | 6.9 | nM | 8.16 | Inhibition of MK2 pretreated for 30 mins before fluorescein labeled substrate pe... | 21565498 |
| MAP kinase-activated protein kinase 2 | EC50 | = | 400.0 | nM | 6.4 | Inhibition of MK2 in LPS-stimulated human THP1 cells assessed as inhibition of H... | 21565498 |
| PBMC | EC50 | = | 430.0 | nM | 6.37 | Antiinflammatory activity in human PBMC cells assessed as inhibition of LPS-indu... | 21565498 |
| THP-1 | EC50 | = | 980.0 | nM | 6.01 | Antiinflammatory activity in human THP1 cells assessed as inhibition of LPS-indu... | 21565498 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21565498 | 10.1016/j.bmcl.2011.04.016 | MAP kinase-activated protein kinase 2 | 2 |
| 21565498 | 10.1016/j.bmcl.2011.04.016 | Mitogen-activated protein kinase 3 | 2 |
| 21565498 | 10.1016/j.bmcl.2011.04.016 | PBMC | 1 |
| 21565498 | 10.1016/j.bmcl.2011.04.016 | Unchecked | 1 |
| 21565498 | 10.1016/j.bmcl.2011.04.016 | Serine/threonine-protein kinase pim-1 | 1 |
| 21565498 | 10.1016/j.bmcl.2011.04.016 | Serine/threonine-protein kinase pim-3 | 1 |
| 21565498 | 10.1016/j.bmcl.2011.04.016 | Serine/threonine-protein kinase Chk2 | 1 |
| 21565498 | 10.1016/j.bmcl.2011.04.016 | Serine/threonine-protein kinase 17A | 1 |
| 21565498 | 10.1016/j.bmcl.2011.04.016 | THP-1 | 1 |
Data from ChEMBL 36 via Core Engine