Compound Detail
CHEMBL591200
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
C[C@H]1CN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)c(Cl)cn2)CCN1C
Basic Information
| ChEMBL ID | CHEMBL591200 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDIQKDWHUZTIRP-KRWDZBQOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
574.1
MW (Da)
4.32
ALogP
7
HBA
2
HBD
109.4
PSA (Ų)
0.37
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.88 | 5.88 | 1310.0 | 1 |
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 | = | 45.0 | nM | 7.35 | Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to bioti... | 19914076 |
| NON-PROTEIN TARGET | IC50 | = | 1310.0 | nM | 5.88 | Antiinflammatory activity in human synovial fibroblasts assessed as inhibition o... | 19914076 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19914076 | 10.1016/j.bmc.2009.10.040 | Inhibitor of nuclear factor kappa-B kinase subunit beta | 1 |
| 19914076 | 10.1016/j.bmc.2009.10.040 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine