Compound Detail
CHEMBL4165444
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4165444 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FZPZMDRQJKKBQQ-HNQUOIGGSA-N |
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
248.3
MW (Da)
0.75
ALogP
4
HBA
2
HBD
71.3
PSA (Ų)
0.46
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.1
Ki 1 meas. best 4.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| UACC-903 CHEMBL612446 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
| CHL-1 CHEMBL1075422 | IC50 | 5.07 | 5.07 | 8500.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.78 | 4.78 | 16500.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.7 | 4.7 | 20100.0 | 1 |
| PANC-1 CHEMBL614139 | IC50 | 4.61 | 4.61 | 24400.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.55 | 4.55 | 27900.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 4.2 | 4.2 | 62500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| UACC-903 | IC50 | = | 8000.0 | nM | 5.1 | Cytotoxicity against human UACC-903 cells assessed as cell viability at 25 uM af... | 29133035 |
| CHL-1 | IC50 | = | 8500.0 | nM | 5.07 | Antiproliferative activity against human CHL-1 cells harboring wild type BRAF af... | 29133035 |
| MDA-MB-231 | IC50 | = | 16500.0 | nM | 4.78 | Antiproliferative activity against ER/PR/HER2 deficient human MDA-MB-231 cells a... | 29133035 |
| HCT-116 | IC50 | = | 20100.0 | nM | 4.7 | Antiproliferative activity against human HCT116 cells after 48 hrs by MTT assay | 29133035 |
| PANC-1 | IC50 | = | 24400.0 | nM | 4.61 | Antiproliferative activity against human PANC1 cells after 48 hrs by MTT assay | 29133035 |
| MCF7 | IC50 | = | 27900.0 | nM | 4.55 | Antiproliferative activity against human MCF7 cells expressing ER/PR/HER2 after ... | 29133035 |
| Prothrombin | Ki | = | 62500.0 | nM | 4.2 | Enzymatic Assay for Thrombin: The thrombin assay utilizes a fluorogenic peptide ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33135887 | 10.1021/acs.jmedchem.0c00766 | DNA repair protein RAD52 homolog | 2 |
| 29133035 | 10.1016/j.ejmech.2017.11.006 | CHL-1 | 1 |
| 29133035 | 10.1016/j.ejmech.2017.11.006 | UACC-903 | 1 |
| 29133035 | 10.1016/j.ejmech.2017.11.006 | PANC-1 | 1 |
| 29133035 | 10.1016/j.ejmech.2017.11.006 | MDA-MB-231 | 1 |
| 29133035 | 10.1016/j.ejmech.2017.11.006 | MCF7 | 1 |
| 29133035 | 10.1016/j.ejmech.2017.11.006 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine