Compound Detail
CHEMBL4447196
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COc1ccc(/C=C/C(=O)c2ccc(NC(=O)c3cc4cc5cc(C)ccc5nc4s3)cc2)cc1OC
Basic Information
| ChEMBL ID | CHEMBL4447196 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BSTUMPRABGRUGL-LFYBBSHMSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
508.6
MW (Da)
6.92
ALogP
6
HBA
1
HBD
77.5
PSA (Ų)
0.19
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 6.3 | 6.3 | 500.0 | 2 |
| NCI-H460 CHEMBL396 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| PANC-1 CHEMBL614139 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| A-375 CHEMBL613859 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 500.0 | nM | 6.3 | Inhibition of His6-tagged EGFR cytoplasmic domain (645 to 1186 residues) (unknow... | 30744932 |
| Epidermal growth factor receptor | IC50 | = | 500.0 | nM | 6.3 | Inhibition of EGFR (unknown origin) | 36375337 |
| MIA PaCa-2 | IC50 | = | 900.0 | nM | 6.05 | Antiproliferative activity against human MIAPaCa2 cells after 48 hrs by propidiu... | 30744932 |
| NCI-H460 | IC50 | = | 900.0 | nM | 6.05 | Antiproliferative activity against human NCI-H460 cells after 48 hrs by propidiu... | 30744932 |
| HT-29 | IC50 | = | 1000.0 | nM | 6.0 | Antiproliferative activity against human HT-29 cells after 48 hrs by propidium i... | 30744932 |
| PANC-1 | IC50 | = | 1200.0 | nM | 5.92 | Antiproliferative activity against human PANC1 cells after 48 hrs by propidium i... | 30744932 |
| A-375 | IC50 | = | 2000.0 | nM | 5.7 | Antiproliferative activity against human A375 cells after 48 hrs by propidium io... | 30744932 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30744932 | 10.1016/j.bmc.2019.02.012 | NCI-H460 | 8 |
| 30744932 | 10.1016/j.bmc.2019.02.012 | MIA PaCa-2 | 1 |
| 30744932 | 10.1016/j.bmc.2019.02.012 | PANC-1 | 1 |
| 30744932 | 10.1016/j.bmc.2019.02.012 | HT-29 | 1 |
| 30744932 | 10.1016/j.bmc.2019.02.012 | A-375 | 1 |
| 30744932 | 10.1016/j.bmc.2019.02.012 | Epidermal growth factor receptor | 1 |
| 30744932 | 10.1016/j.bmc.2019.02.012 | MCF-10A | 1 |
| 36375337 | 10.1016/j.ejmech.2022.114889 | Epidermal growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine