Compound Detail
CHEMBL2087500
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Basic Information
| ChEMBL ID | CHEMBL2087500 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QOUXRSOLEJEKEB-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
12
PK Parameters
14
Publications
0
Known Names
Molecular Properties
348.4
MW (Da)
3.89
ALogP
4
HBA
1
HBD
59.3
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 13 CHEMBL2939 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Blood CHEMBL613416 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2119.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 19402.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1688.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 1262.0 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 7.8 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 9.9 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 7447266.47 | nM | Rattus norvegicus |
| Cmax | 617018.22 | nM | Canis lupus familiaris |
| F | 93.0 | % | Rattus norvegicus |
| F | 75.0 | % | Canis lupus familiaris |
| T1/2 | 3.4 | hr | Rattus norvegicus |
| T1/2 | 2.5 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 13 | IC50 | = | 16.0 | nM | 7.8 | Inhibition of p38alpha | 22521646 |
| Blood | IC50 | = | 30.0 | nM | 7.52 | Inhibition of LPS-induced TNFalpha production in human whole blood | 22521646 |
| RAF proto-oncogene serine/threonine-protein kinase | IC50 | = | 3200.0 | nM | 5.5 | Inhibition of c-Raf | 22521646 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22521646 | 10.1016/j.bmcl.2012.03.099 | Rattus norvegicus | 9 |
| 22521646 | 10.1016/j.bmcl.2012.03.099 | Canis familiaris | 7 |
| 22521646 | 10.1016/j.bmcl.2012.03.099 | ADMET | 2 |
| 22521646 | 10.1016/j.bmcl.2012.03.099 | Caco-2 | 2 |
| 22521646 | 10.1016/j.bmcl.2012.03.099 | CHO | 2 |
| 22521646 | 10.1016/j.bmcl.2012.03.099 | Plasma | 2 |
| 22521646 | 10.1016/j.bmcl.2012.03.099 | Mitogen-activated protein kinase 13 | 1 |
| 22521646 | 10.1016/j.bmcl.2012.03.099 | Blood | 1 |
| 22521646 | 10.1016/j.bmcl.2012.03.099 | Cytochrome P450 1A2 | 1 |
| 22521646 | 10.1016/j.bmcl.2012.03.099 | Cytochrome P450 3A4 | 1 |
| 22521646 | 10.1016/j.bmcl.2012.03.099 | Cytochrome P450 2C9 | 1 |
| 22521646 | 10.1016/j.bmcl.2012.03.099 | Cytochrome P450 2C19 | 1 |
| 22521646 | 10.1016/j.bmcl.2012.03.099 | Cytochrome P450 2D6 | 1 |
| 22521646 | 10.1016/j.bmcl.2012.03.099 | RAF proto-oncogene serine/threonine-protein kinase | 1 |
Data from ChEMBL 36 via Core Engine