Compound Detail
CHEMBL590598
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CN1CCN(c2ccc(Cl)c(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc5c(c3)OCO5)CC4)n2)CC1
Basic Information
| ChEMBL ID | CHEMBL590598 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MJTUIJUSFZYMLG-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
586.0
MW (Da)
3.52
ALogP
9
HBA
2
HBD
127.8
PSA (Ų)
0.36
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991 | IC50 | 6.53 | 6.53 | 297.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.36 | 5.36 | 4420.0 | 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 | = | 297.0 | nM | 6.53 | Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to bioti... | 19914076 |
| NON-PROTEIN TARGET | IC50 | = | 4420.0 | nM | 5.36 | 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 | 3 |
| 19914076 | 10.1016/j.bmc.2009.10.040 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine