Compound Detail
CHEMBL1761514
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Basic Information
| ChEMBL ID | CHEMBL1761514 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UCPWBEUDVDWSCD-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
4
PK Parameters
7
Publications
0
Known Names
Molecular Properties
411.5
MW (Da)
3.46
ALogP
3
HBA
2
HBD
96.3
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991 | IC50 | 7.6 | 7.3067 | 25.1 | 3 |
| Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476 | IC50 | 5.7 | 5.7 | 1995.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1222.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 16.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 58.0 | % | Rattus norvegicus |
| T1/2 | 1.15 | 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 | = | 25.12 | nM | 7.6 | Inhibition of IKK-beta | 21429745 |
| Inhibitor of nuclear factor kappa-B kinase subunit beta | IC50 | = | 25.12 | nM | 7.6 | Inhibition of human IKKbeta using GST-IkappaBalpha as substrate | 23501112 |
| Inhibitor of nuclear factor kappa-B kinase subunit beta | IC50 | = | 190.0 | nM | 6.72 | Inhibition of IKKbeta in human CD14-positive monocytes assessed as reduction in ... | 30613320 |
| Inhibitor of nuclear factor kappa-B kinase subunit alpha | IC50 | = | 1995.26 | nM | 5.7 | Inhibition of IKK-alpha | 21429745 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30613320 | 10.1021/acsmedchemlett.8b00291 | ADMET | 5 |
| 21429745 | 10.1016/j.bmcl.2011.02.107 | Inhibitor of nuclear factor kappa-B kinase subunit beta | 1 |
| 21429745 | 10.1016/j.bmcl.2011.02.107 | Inhibitor of nuclear factor kappa-B kinase subunit alpha | 1 |
| 23501112 | 10.1016/j.ejmech.2013.01.045 | Inhibitor of nuclear factor kappa-B kinase subunit beta | 1 |
| 30613320 | 10.1021/acsmedchemlett.8b00291 | No relevant target | 1 |
| 30613320 | 10.1021/acsmedchemlett.8b00291 | Rattus norvegicus | 1 |
| 30613320 | 10.1021/acsmedchemlett.8b00291 | Inhibitor of nuclear factor kappa-B kinase subunit beta | 1 |
Data from ChEMBL 36 via Core Engine