Compound Detail
CHEMBL1933183
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O=C(Nc1cc(-c2cc3c([nH]2)C2(CCCNC2)CNC3=O)ccn1)c1cccc(OC(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL1933183 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LRSZNMCVFHOKHV-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
485.5
MW (Da)
3.59
ALogP
5
HBA
4
HBD
108.1
PSA (Ų)
0.45
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MAP kinase-activated protein kinase 2 CHEMBL2208 | EC50 | 7.96 | 7.085 | 11.0 | 2 |
| PBMC CHEMBL613107 | EC50 | 6.7 | 6.7 | 200.0 | 1 |
| THP-1 CHEMBL614245 | EC50 | 6.21 | 6.21 | 620.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MAP kinase-activated protein kinase 2 | EC50 | = | 11.0 | nM | 7.96 | Inhibition of MK2 using Fluo-betaA-11A NeoMPS as substrate pre-incubated for 30 ... | 22119462 |
| PBMC | EC50 | = | 200.0 | nM | 6.7 | Inhibition of LPS-induced TNFalpha production in human PBMC pre-incubated for 30... | 22119462 |
| MAP kinase-activated protein kinase 2 | EC50 | = | 610.0 | nM | 6.21 | Inhibition of MK2-mediated HSP27 phosphorylation in LPS-stimulated human THP1 ce... | 22119462 |
| THP-1 | EC50 | = | 620.0 | nM | 6.21 | Inhibition of LPS-induced TNFalpha production in human THP1 cells pre-incubated ... | 22119462 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22119462 | 10.1016/j.bmcl.2011.10.071 | MAP kinase-activated protein kinase 2 | 2 |
| 22119462 | 10.1016/j.bmcl.2011.10.071 | No relevant target | 1 |
| 22119462 | 10.1016/j.bmcl.2011.10.071 | PBMC | 1 |
| 22119462 | 10.1016/j.bmcl.2011.10.071 | THP-1 | 1 |
| 22119462 | 10.1016/j.bmcl.2011.10.071 | ADMET | 1 |
| 22119462 | 10.1016/j.bmcl.2011.10.071 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine