Compound Detail
CHEMBL1950304
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CNC(=O)[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
Basic Information
| ChEMBL ID | CHEMBL1950304 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YEBFCGFMUQJOCV-QEJZJMRPSA-N |
5
Targets
5
Activities
1
Assay Types
22
PK Parameters
8
Publications
0
Known Names
Molecular Properties
489.5
MW (Da)
3.67
ALogP
8
HBA
3
HBD
106.0
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 10 CHEMBL2637 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Mitogen-activated protein kinase 9 CHEMBL4179 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Mitogen-activated protein kinase 8 CHEMBL2276 | IC50 | 7.29 | 7.29 | 51.0 | 1 |
| c-Jun N-terminal kinase, JNK CHEMBL2096667 | IC50 | 7.04 | 7.04 | 91.0 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1419.55 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 881.1 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 685.3 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 2300.65 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 1615.35 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 11258.5 | ng.hr.mL-1 | Macaca fascicularis |
| CL | 39.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 24.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 7.1 | mL.min-1.kg-1 | Macaca fascicularis |
| Cmax | 1200.0 | nM | Rattus norvegicus |
| Cmax | 860.0 | nM | Canis lupus familiaris |
| Cmax | 11000.0 | nM | Macaca fascicularis |
| F | 33.0 | % | Rattus norvegicus |
| F | 33.0 | % | Rattus norvegicus |
| F | 24.0 | % | Canis lupus familiaris |
| F | 48.0 | % | Macaca fascicularis |
| MRT | 1.1 | hr | Rattus norvegicus |
| MRT | 1.0 | hr | Canis lupus familiaris |
| MRT | 1.8 | hr | Macaca fascicularis |
| Tmax | 0.7 | hr | Rattus norvegicus |
| Tmax | 0.67 | hr | Canis lupus familiaris |
| Tmax | 0.83 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 10 | IC50 | = | 7.0 | nM | 8.15 | Inhibition of hexa-His-tagged JNK3 expressed in baculoviral system using GST-tag... | 22244937 |
| Mitogen-activated protein kinase 9 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of hexa-His-tagged JNK2 expressed in baculoviral system using GST-tag... | 22244937 |
| Mitogen-activated protein kinase 8 | IC50 | = | 51.0 | nM | 7.29 | Inhibition of hexa-His-tagged JNK1 expressed in baculoviral system using GST-tag... | 22244937 |
| c-Jun N-terminal kinase, JNK | IC50 | = | 91.0 | nM | 7.04 | Inhibition of JNK-mediated GST tagged c-Jun phosphorylation in human Jurkat T ce... | 22244937 |
| Mitogen-activated protein kinase 14 | IC50 | = | 4200.0 | nM | 5.38 | Inhibition of p38alpha using myelin basic protein as substrate preincubated for ... | 22244937 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22244937 | 10.1016/j.bmcl.2011.12.027 | Rattus norvegicus | 9 |
| 22244937 | 10.1016/j.bmcl.2011.12.027 | Canis familiaris | 8 |
| 22244937 | 10.1016/j.bmcl.2011.12.027 | Cynomolgus monkey | 8 |
| 22244937 | 10.1016/j.bmcl.2011.12.027 | Mitogen-activated protein kinase 8 | 1 |
| 22244937 | 10.1016/j.bmcl.2011.12.027 | Mitogen-activated protein kinase 9 | 1 |
| 22244937 | 10.1016/j.bmcl.2011.12.027 | Mitogen-activated protein kinase 10 | 1 |
| 22244937 | 10.1016/j.bmcl.2011.12.027 | Mitogen-activated protein kinase 14 | 1 |
| 22244937 | 10.1016/j.bmcl.2011.12.027 | c-Jun N-terminal kinase, JNK | 1 |
Data from ChEMBL 36 via Core Engine