Compound Detail
CHEMBL4289274
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Basic Information
| ChEMBL ID | CHEMBL4289274 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OKSDPIMWCGVMGB-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
401.9
MW (Da)
4.80
ALogP
7
HBA
0
HBD
57.9
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
| PANC-1 CHEMBL614139 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of His6-tagged recombinant EGFR cytoplasmic domain (645 to 1186 resid... | 30055463 |
| NCI-H460 | IC50 | = | 3000.0 | nM | 5.52 | Antiproliferative activity against human H460 cells after 48 hrs by propidium io... | 30055463 |
| PANC-1 | IC50 | = | 3500.0 | nM | 5.46 | Antiproliferative activity against human PANC1 cells after 48 hrs by propidium i... | 30055463 |
| HT-29 | IC50 | = | 3500.0 | nM | 5.46 | Antiproliferative activity against human HT-29 cells after 48 hrs by propidium i... | 30055463 |
| MIA PaCa-2 | IC50 | = | 3900.0 | nM | 5.41 | Antiproliferative activity against human MIAPaCa2 cells after 48 hrs by propidiu... | 30055463 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30055463 | 10.1016/j.ejmech.2018.07.024 | A549 | 7 |
| 30055463 | 10.1016/j.ejmech.2018.07.024 | PANC-1 | 1 |
| 30055463 | 10.1016/j.ejmech.2018.07.024 | MIA PaCa-2 | 1 |
| 30055463 | 10.1016/j.ejmech.2018.07.024 | HT-29 | 1 |
| 30055463 | 10.1016/j.ejmech.2018.07.024 | NCI-H460 | 1 |
| 30055463 | 10.1016/j.ejmech.2018.07.024 | Epidermal growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine