Compound Detail
CHEMBL404588
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL404588 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XFAYJVUYCNWUEQ-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
397.3
MW (Da)
3.96
ALogP
5
HBA
1
HBD
102.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.89
EC50 2 meas. best 5.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.89 | 5.66 | 1300.0 | 2 |
| NF-kappa-B inhibitor alpha CHEMBL2898 | EC50 | 5.44 | 5.07 | 3600.0 | 2 |
| Transcription factor p65 CHEMBL5533 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
| Ferroportin CHEMBL3392948 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of TNFalpha stimulated human NF-kappaB-mediated beta lactamase gene e... | 18024113 |
| NF-kappa-B inhibitor alpha | EC50 | = | 3600.0 | nM | 5.44 | Induction of human IkappaBalpha stabilization in OCI-Ly3 cells by green light em... | 18024113 |
| Transcription factor p65 | IC50 | = | 3700.0 | nM | 5.43 | Inhibition of TNF-alpha-stimulated human NF-kappaB p65 RelA subunit nuclear tran... | 18024113 |
| Unchecked | IC50 | = | 3700.0 | nM | 5.43 | Inhibition of NF-kappaB activation | 19726185 |
| NF-kappa-B inhibitor alpha | EC50 | = | 20000.0 | nM | 4.7 | Induction of human IkappaBalpha stabilization in OCI-Ly3 cells assessed as ratio... | 18024113 |
| Ferroportin | IC50 | = | 100000.0 | nM | 4.0 | Antagonist activity at C-terminal halo-tag fused human ferroportin expressed in ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18024113 | 10.1016/j.bmcl.2007.10.100 | NF-kappa-B inhibitor alpha | 3 |
| 18024113 | 10.1016/j.bmcl.2007.10.100 | Transcription factor p65 | 2 |
| 18024113 | 10.1016/j.bmcl.2007.10.100 | Unchecked | 1 |
| 18024113 | 10.1016/j.bmcl.2007.10.100 | NON-PROTEIN TARGET | 1 |
| 19726185 | 10.1016/j.bmcl.2009.08.021 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine