Compound Detail
CHEMBL1807618
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
O=C(NC[C@@H]1C[C@@H](F)CN1)c1ccc(-c2cnc3ccc(NC4CCC4)nn23)cc1F
Basic Information
| ChEMBL ID | CHEMBL1807618 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LJFXUILWGUDNNB-ZBFHGGJFSA-N |
3
Targets
3
Activities
1
Assay Types
10
PK Parameters
11
Publications
0
Known Names
Molecular Properties
426.5
MW (Da)
2.93
ALogP
6
HBA
3
HBD
83.3
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Blood CHEMBL613561 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
| Blood CHEMBL613615 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1860.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 95300.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 1758.62 | nM | Mus musculus |
| Cmax | 37517.29 | nM | Rattus norvegicus |
| MRT | 2.0 | hr | Mus musculus |
| MRT | 5.1 | hr | Rattus norvegicus |
| T1/2 | 0.9 | hr | Mus musculus |
| T1/2 | 2.4 | hr | Rattus norvegicus |
| Tmax | 1.0 | hr | Mus musculus |
| Tmax | 2.8 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Inhibitor of nuclear factor kappa-B kinase subunit beta | IC50 | = | 17.0 | nM | 7.77 | Inhibition of his-tagged IKK-beta after 2 hrs | 21705219 |
| Blood | IC50 | = | 230.0 | nM | 6.64 | Inhibition of LPS-induced TNFalpha production in BALB/c mouse whole blood after ... | 21705219 |
| Blood | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of LPS-induced TNFalpha production in Lewis rat whole blood after 4 h... | 21705219 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21705219 | 10.1016/j.bmcl.2011.05.115 | Mus musculus | 11 |
| 21705219 | 10.1016/j.bmcl.2011.05.115 | Rattus norvegicus | 7 |
| 21705219 | 10.1016/j.bmcl.2011.05.115 | Blood | 2 |
| 21705219 | 10.1016/j.bmcl.2011.05.115 | Serum | 2 |
| 21705219 | 10.1016/j.bmcl.2011.05.115 | Inhibitor of nuclear factor kappa-B kinase subunit beta | 1 |
| 21705219 | 10.1016/j.bmcl.2011.05.115 | Plasma | 1 |
| 21705219 | 10.1016/j.bmcl.2011.05.115 | Liver | 1 |
| 21705219 | 10.1016/j.bmcl.2011.05.115 | Liver microsomes | 1 |
| 21705219 | 10.1016/j.bmcl.2011.05.115 | No relevant target | 1 |
| 21705219 | 10.1016/j.bmcl.2011.05.115 | ADMET | 1 |
| 21705219 | 10.1016/j.bmcl.2011.05.115 | MDCK | 1 |
Data from ChEMBL 36 via Core Engine