Compound Detail
CHEMBL1669604
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CSCCNC(=O)Cn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)CC2)cn1
Basic Information
| ChEMBL ID | CHEMBL1669604 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VDTBLQKONVMLGH-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
757.3
MW (Da)
4.17
ALogP
11
HBA
3
HBD
156.3
PSA (Ų)
0.16
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
| PBMC CHEMBL613107 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 4.0 | hr | Homo sapiens |
| T1/2 | 4.0 | hr | Homo sapiens |
| T1/2 | 0.05 | 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 | = | 2.5 | nM | 8.6 | Inhibition of human recombinant IKK2 in human PBMC | 21236687 |
| PBMC | IC50 | = | 10.0 | nM | 8.0 | 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 | 3 |
| 21236687 | 10.1016/j.bmc.2010.12.027 | PBMC | 1 |
| 21236687 | 10.1016/j.bmc.2010.12.027 | Liver microsomes | 1 |
| 21236687 | 10.1016/j.bmc.2010.12.027 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine