Compound Detail
CHEMBL251724
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Basic Information
| ChEMBL ID | CHEMBL251724 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PPTMHEJDLKABRA-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
3
PK Parameters
8
Publications
0
Known Names
Molecular Properties
408.5
MW (Da)
2.97
ALogP
7
HBA
3
HBD
97.3
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.85
IC50 2 meas. best 6.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PBMC CHEMBL613107 | EC50 | 6.85 | 6.85 | 140.0 | 1 |
| Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991 | IC50 | 6.23 | 6.23 | 590.0 | 1 |
| Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476 | IC50 | 6.0 | 6.0 | 1010.0 | 1 |
| Jurkat CHEMBL397 | EC50 | 5.98 | 5.98 | 1050.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4040.36 | ng.hr.mL-1 | Mus musculus |
| Cmax | 8600.0 | nM | Mus musculus |
| Tmax | 0.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PBMC | EC50 | = | 140.0 | nM | 6.85 | Inhibition of LPS-induced TNFalpha production in PBMC | 17540562 |
| Inhibitor of nuclear factor kappa-B kinase subunit beta | IC50 | = | 590.0 | nM | 6.23 | Inhibition of IKK-beta | 17540562 |
| Inhibitor of nuclear factor kappa-B kinase subunit alpha | IC50 | = | 1010.0 | nM | 6.0 | Inhibition of IKKalpha | 17540562 |
| Jurkat | EC50 | = | 1050.0 | nM | 5.98 | Inhibition of LPS-induced TNFalpha production in Jurkat cells | 17540562 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17540562 | 10.1016/j.bmcl.2007.05.031 | Mus musculus | 3 |
| 17540562 | 10.1016/j.bmcl.2007.05.031 | Jurkat | 2 |
| 17540562 | 10.1016/j.bmcl.2007.05.031 | Inhibitor of nuclear factor kappa-B kinase subunit alpha | 1 |
| 17540562 | 10.1016/j.bmcl.2007.05.031 | Inhibitor of nuclear factor kappa-B kinase subunit beta | 1 |
| 17540562 | 10.1016/j.bmcl.2007.05.031 | Liver microsomes | 1 |
| 17540562 | 10.1016/j.bmcl.2007.05.031 | Liver | 1 |
| 17540562 | 10.1016/j.bmcl.2007.05.031 | PBMC | 1 |
| 17540562 | 10.1016/j.bmcl.2007.05.031 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine