Compound Detail
CHEMBL1738839
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[O-][n+]1ccc2c(-c3ccc(F)cc3F)cc(C3CCNCC3)nc2c1-c1c(Cl)cccc1Cl
Basic Information
| ChEMBL ID | CHEMBL1738839 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WLMGLORLNFEUDG-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
6
PK Parameters
5
Publications
0
Known Names
Molecular Properties
486.4
MW (Da)
6.25
ALogP
3
HBA
1
HBD
51.9
PSA (Ų)
0.28
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MAP kinase p38 CHEMBL2094115 | IC50 | 9.09 | 9.09 | 0.8 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 9.09 | 9.09 | 0.8 | 1 |
| THP-1 CHEMBL614245 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| Blood CHEMBL613416 | IC50 | 8.31 | 8.31 | 4.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 233.45 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 102.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 200.0 | nM | Rattus norvegicus |
| F | 16.0 | % | Rattus norvegicus |
| T1/2 | 2.3 | hr | Rattus norvegicus |
| Tmax | 0.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | IC50 | = | 0.82 | nM | 9.09 | Inhibition of human p38alpha MAP kinase after 1 hr by FRET analysis | 21999461 |
| MAP kinase p38 | IC50 | = | 0.82 | nM | 9.09 | Inhibition of MAPK p38 (unknown origin) | 29133046 |
| THP-1 | IC50 | = | 1.2 | nM | 8.92 | Antiinflammatory activity in human THP1 cells assessed as inhibition of LPS-indu... | 21999461 |
| Blood | IC50 | = | 4.9 | nM | 8.31 | Antiinflammatory activity in human whole blood assessed as inhibition of LPS-ind... | 21999461 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21999461 | 10.1021/jm200975u | Rattus norvegicus | 7 |
| 21999461 | 10.1021/jm200975u | Mitogen-activated protein kinase 14 | 1 |
| 21999461 | 10.1021/jm200975u | THP-1 | 1 |
| 21999461 | 10.1021/jm200975u | Blood | 1 |
| 29133046 | 10.1016/j.ejmech.2017.10.061 | MAP kinase p38 | 1 |
Data from ChEMBL 36 via Core Engine