Compound Detail
CHEMBL390090
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Basic Information
| ChEMBL ID | CHEMBL390090 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GFGCEBMHHCXFNJ-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
401.5
MW (Da)
4.27
ALogP
7
HBA
2
HBD
81.2
PSA (Ų)
0.46
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
| T-24 CHEMBL614774 | IC50 | 5.3 | 5.3 | 5000.0 | 2 |
| HT-29 CHEMBL384 | IC50 | 5.05 | 5.05 | 8900.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 1500.0 | nM | 5.82 | Growth inhibition of human HTB26 cells by neutral red assay | 17204425 |
| MDA-MB-231 | IC50 | = | 2900.0 | nM | 5.54 | Cytotoxicity against human MDA-MB-231 cells after 72 hrs by neutral red dye assa... | 21700369 |
| T-24 | IC50 | = | 5000.0 | nM | 5.3 | Growth inhibition of human T24 cells by neutral red assay | 17204425 |
| T-24 | IC50 | = | 5000.0 | nM | 5.3 | Cytotoxicity against human T24 cells after 72 hrs by neutral red dye assay | 21700369 |
| HT-29 | IC50 | = | 8900.0 | nM | 5.05 | Growth inhibition of human HT29 cells by neutral red assay | 17204425 |
| HT-29 | IC50 | = | 8900.0 | nM | 5.05 | Cytotoxicity against human HT-29 cells after 72 hrs by neutral red dye assay | 21700369 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17204425 | 10.1016/j.bmc.2006.12.010 | HT-29 | 22 |
| 17204425 | 10.1016/j.bmc.2006.12.010 | T-24 | 22 |
| 21700369 | 10.1016/j.ejmech.2011.05.060 | HT-29 | 4 |
| 17204425 | 10.1016/j.bmc.2006.12.010 | Caspase-3 | 3 |
| 21700369 | 10.1016/j.ejmech.2011.05.060 | MDA-MB-231 | 3 |
| 21700369 | 10.1016/j.ejmech.2011.05.060 | T-24 | 3 |
| 17204425 | 10.1016/j.bmc.2006.12.010 | ADMET | 2 |
| 21700369 | 10.1016/j.ejmech.2011.05.060 | ADMET | 2 |
| 17204425 | 10.1016/j.bmc.2006.12.010 | NON-PROTEIN TARGET | 1 |
| 17204425 | 10.1016/j.bmc.2006.12.010 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine