Compound Detail
CHEMBL1224790
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Basic Information
| ChEMBL ID | CHEMBL1224790 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VWOZSYQLWMRUOP-KAVGSWPWSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
262.3
MW (Da)
3.31
ALogP
3
HBA
0
HBD
42.9
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.26
EC50 1 meas. best 5.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | IC50 | 5.26 | 5.26 | 5540.0 | 1 |
| PANC-1 CHEMBL614139 | IC50 | 5.21 | 5.21 | 6220.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.16 | 5.16 | 6970.0 | 1 |
| MDA-MB-231 CHEMBL400 | EC50 | 5.07 | 5.07 | 8600.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.47 | 4.47 | 34000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 5540.0 | nM | 5.26 | Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay | 22551677 |
| PANC-1 | IC50 | = | 6220.0 | nM | 5.21 | Cytotoxicity against human PANC1 cells after 72 hrs by MTT assay | 22551677 |
| PC-3 | IC50 | = | 6970.0 | nM | 5.16 | Cytotoxicity against human PC3 cells after 72 hrs by MTT assay | 22551677 |
| MDA-MB-231 | EC50 | = | 8600.0 | nM | 5.07 | Cytotoxicity against human MDA-MB-231 cells after 72 hrs by SRB assay | 20728364 |
| Unchecked | IC50 | = | 34000.0 | nM | 4.47 | Inhibition of NF-kappaB activation in human K562 cells | 20728364 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20728364 | 10.1016/j.bmc.2010.07.063 | Unchecked | 1 |
| 20728364 | 10.1016/j.bmc.2010.07.063 | MDA-MB-231 | 1 |
| 22551677 | 10.1016/j.ejmech.2012.04.005 | PC-3 | 1 |
| 22551677 | 10.1016/j.ejmech.2012.04.005 | PANC-1 | 1 |
| 22551677 | 10.1016/j.ejmech.2012.04.005 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine