Compound Detail
CHEMBL279496
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Basic Information
| ChEMBL ID | CHEMBL279496 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KMEPZHHDOXXVGN-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
361.5
MW (Da)
4.34
ALogP
4
HBA
1
HBD
37.4
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.94
EC50 2 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 7.57 | 7.57 | 26.9 | 1 |
| WEHI CHEMBL612804 | EC50 | 7.57 | 7.57 | 26.9 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 4.94 | 4.94 | 11500.0 | 1 |
| HUVEC CHEMBL613979 | IC50 | 4.62 | 4.48 | 23700.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.3 | 4.3 | 49500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | EC50 | = | 26.92 | nM | 7.57 | Ability to reverse action of CpG-ODN on WEHI 231 murine B-cell lymphoma cells | 12646034 |
| WEHI | EC50 | = | 26.92 | nM | 7.57 | Inhibition of CpG-oligodeoxynucleotides-induced immunostimulation in mouse WEHI ... | 17049254 |
| NCI-H460 | IC50 | = | 11500.0 | nM | 4.94 | Cytotoxicity against human NCI-H460 cells after 48 hrs by MTT assay | 20554355 |
| HUVEC | IC50 | = | 23700.0 | nM | 4.62 | Inhibition of HUVEC cell adhesion to collagen at 15 uM after 1 hr | 20554355 |
| HUVEC | IC50 | = | 45200.0 | nM | 4.34 | Cytotoxicity against HUVEC cells after 48 hrs by MTT assay | 20554355 |
| NON-PROTEIN TARGET | IC50 | = | 49500.0 | nM | 4.3 | Cytotoxicity against human GLC82 cells after 48 hrs by MTT assay | 20554355 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20554355 | 10.1016/j.ejmech.2010.05.043 | HUVEC | 6 |
| 20554355 | 10.1016/j.ejmech.2010.05.043 | NON-PROTEIN TARGET | 2 |
| 12646034 | 10.1021/jm020374y | NON-PROTEIN TARGET | 1 |
| 17049254 | 10.1016/j.bmc.2006.09.059 | WEHI | 1 |
| 20554355 | 10.1016/j.ejmech.2010.05.043 | NCI-H460 | 1 |
Data from ChEMBL 36 via Core Engine