Compound Detail
CHEMBL404609
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Basic Information
| ChEMBL ID | CHEMBL404609 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PSVUSJKZJQMCSP-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
1
PK Parameters
11
Publications
0
Known Names
Molecular Properties
261.3
MW (Da)
2.00
ALogP
3
HBA
3
HBD
98.2
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991 | IC50 | 7.89 | 7.89 | 12.9 | 2 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 7.21 | 7.21 | 61.0 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 21.0 | mL.min-1.g-1 | 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 | = | 13.0 | nM | 7.89 | Inhibition of IKK-beta | 18077363 |
| Inhibitor of nuclear factor kappa-B kinase subunit beta | IC50 | = | 12.88 | nM | 7.89 | Inhibition of human IKKbeta using GST-IkappaBalpha as substrate | 23501112 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 61.0 | nM | 7.21 | Inhibition of JAK2 (unknown origin) | 24666646 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of JAK3 (unknown origin) | 24666646 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 18077363 | 10.1073/pnas.0708800104 | Inhibitor of nuclear factor kappa-B kinase subunit beta | 1 |
| 23501112 | 10.1016/j.ejmech.2013.01.045 | Inhibitor of nuclear factor kappa-B kinase subunit beta | 1 |
| 24666646 | 10.1016/j.bmcl.2014.02.064 | Tyrosine-protein kinase JAK2 | 1 |
| 24666646 | 10.1016/j.bmcl.2014.02.064 | Tyrosine-protein kinase JAK3 | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
| - | 10.6019/CHEMBL3301361 | ADMET | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| - | 10.6019/EOS300108 | HepG2 | 1 |
| 38116420 | 10.1021/acsmedchemlett.3c00336 | Nuclear factor erythroid 2-related factor 2 | 1 |
| 38116420 | 10.1021/acsmedchemlett.3c00336 | Inhibitor of nuclear factor kappa-B kinase subunit beta | 1 |
Data from ChEMBL 36 via Core Engine