Compound Detail
CHEMBL1824467
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Basic Information
| ChEMBL ID | CHEMBL1824467 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HNEJIWGRJDQSTE-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
276.4
MW (Da)
3.74
ALogP
5
HBA
1
HBD
50.7
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| T-24 CHEMBL614774 | IC50 | 4.91 | 4.91 | 12300.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.8 | 4.8 | 15700.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.49 | 4.49 | 32100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| T-24 | IC50 | = | 12300.0 | nM | 4.91 | Cytotoxicity against human T24 cells after 72 hrs by neutral red dye assay | 21700369 |
| MDA-MB-231 | IC50 | = | 15700.0 | nM | 4.8 | Cytotoxicity against human MDA-MB-231 cells after 72 hrs by neutral red dye assa... | 21700369 |
| HT-29 | IC50 | = | 32100.0 | nM | 4.49 | Cytotoxicity against human HT-29 cells after 72 hrs by neutral red dye assay | 21700369 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21700369 | 10.1016/j.ejmech.2011.05.060 | MDA-MB-231 | 3 |
| 21700369 | 10.1016/j.ejmech.2011.05.060 | HT-29 | 3 |
| 21700369 | 10.1016/j.ejmech.2011.05.060 | T-24 | 3 |
Data from ChEMBL 36 via Core Engine