Compound Detail
CHEMBL1669563
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COCCNc1cc(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc(F)cc2)CC3)c(Cl)cn1
Basic Information
| ChEMBL ID | CHEMBL1669563 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IKDWXBUNBCWEPJ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
535.0
MW (Da)
4.23
ALogP
7
HBA
3
HBD
124.2
PSA (Ų)
0.29
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| PBMC CHEMBL613107 | IC50 | 6.87 | 6.87 | 134.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.1 | hr | Homo sapiens |
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 | = | 0.6 | nM | 9.22 | Inhibition of human recombinant IKK2 in human PBMC | 21236687 |
| PBMC | IC50 | = | 134.0 | nM | 6.87 | Inhibition of LPS-stimulated TNFalpha release in human PBMC | 21236687 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21236687 | 10.1016/j.bmc.2010.12.027 | Inhibitor of nuclear factor kappa-B kinase subunit beta | 2 |
| 21236687 | 10.1016/j.bmc.2010.12.027 | PBMC | 1 |
Data from ChEMBL 36 via Core Engine