Compound Detail
CHEMBL4164820
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Basic Information
| ChEMBL ID | CHEMBL4164820 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GJNFROAPKWKRER-XBXARRHUSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
308.4
MW (Da)
2.31
ALogP
3
HBA
2
HBD
58.2
PSA (Ų)
0.51
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
| UACC-903 CHEMBL612446 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
| CHL-1 CHEMBL1075422 | IC50 | 5.37 | 5.37 | 4300.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.36 | 5.36 | 4400.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
| PANC-1 CHEMBL614139 | IC50 | 5.1 | 5.1 | 7900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 3600.0 | nM | 5.44 | Antiproliferative activity against human HCT116 cells after 48 hrs by MTT assay | 29133035 |
| UACC-903 | IC50 | = | 4200.0 | nM | 5.38 | Cytotoxicity against human UACC-903 cells assessed as cell viability at 25 uM af... | 29133035 |
| CHL-1 | IC50 | = | 4300.0 | nM | 5.37 | Antiproliferative activity against human CHL-1 cells harboring wild type BRAF af... | 29133035 |
| MCF7 | IC50 | = | 4400.0 | nM | 5.36 | Antiproliferative activity against human MCF7 cells expressing ER/PR/HER2 after ... | 29133035 |
| MDA-MB-231 | IC50 | = | 4500.0 | nM | 5.35 | Antiproliferative activity against ER/PR/HER2 deficient human MDA-MB-231 cells a... | 29133035 |
| PANC-1 | IC50 | = | 7900.0 | nM | 5.1 | Antiproliferative activity against human PANC1 cells after 48 hrs by MTT assay | 29133035 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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