Compound Detail
CHEMBL1824488
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Basic Information
| ChEMBL ID | CHEMBL1824488 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VKWMRERVIVCNQB-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
447.6
MW (Da)
5.30
ALogP
5
HBA
4
HBD
94.3
PSA (Ų)
0.25
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.29 | 5.29 | 5100.0 | 1 |
| T-24 CHEMBL614774 | IC50 | 5.11 | 5.11 | 7700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 3000.0 | nM | 5.52 | Cytotoxicity against human HT-29 cells after 72 hrs by neutral red dye assay | 21700369 |
| MDA-MB-231 | IC50 | = | 5100.0 | nM | 5.29 | Cytotoxicity against human MDA-MB-231 cells after 72 hrs by neutral red dye assa... | 21700369 |
| T-24 | IC50 | = | 7700.0 | nM | 5.11 | Cytotoxicity against human T24 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 | HT-29 | 4 |
| 21700369 | 10.1016/j.ejmech.2011.05.060 | MDA-MB-231 | 3 |
| 21700369 | 10.1016/j.ejmech.2011.05.060 | T-24 | 3 |
| 21700369 | 10.1016/j.ejmech.2011.05.060 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine