Compound Detail
CHEMBL3299072
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CCOP(=O)(OCC)C(NC(=O)C(C)Oc1ccc2c(c1O)C(=O)c1ccccc1C2=O)c1cccc(C)c1
Basic Information
| ChEMBL ID | CHEMBL3299072 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PUZAGNJBSXUXEW-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
551.5
MW (Da)
5.32
ALogP
8
HBA
2
HBD
128.2
PSA (Ų)
0.25
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MGC-803 CHEMBL3706566 | IC50 | 5.1 | 5.1 | 8020.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 5.03 | 5.03 | 9310.0 | 1 |
| KB CHEMBL398 | IC50 | 5.01 | 5.01 | 9680.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.76 | 4.76 | 17420.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.59 | 4.59 | 25600.0 | 1 |
| CNE CHEMBL613824 | IC50 | 4.52 | 4.52 | 30480.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.44 | 4.44 | 36170.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MGC-803 | IC50 | = | 8020.0 | nM | 5.1 | Cytotoxicity against human MGC803 cells after 48 hrs by MTT assay | 24953029 |
| NCI-H460 | IC50 | = | 9310.0 | nM | 5.03 | Cytotoxicity against human NCI-H460 cells after 48 hrs by MTT assay | 24953029 |
| KB | IC50 | = | 9680.0 | nM | 5.01 | Cytotoxicity against human KB cells after 48 hrs by MTT assay | 24953029 |
| HeLa | IC50 | = | 17420.0 | nM | 4.76 | Cytotoxicity against human HeLa cells after 48 hrs by MTT assay | 24953029 |
| A549 | IC50 | = | 25600.0 | nM | 4.59 | Cytotoxicity against human A549 cells after 48 hrs by MTT assay | 24953029 |
| CNE | IC50 | = | 30480.0 | nM | 4.52 | Cytotoxicity against human CNE cells after 48 hrs by MTT assay | 24953029 |
| HCT-116 | IC50 | = | 36170.0 | nM | 4.44 | Cytotoxicity against human HCT116 cells after 48 hrs by MTT assay | 24953029 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24953029 | 10.1016/j.ejmech.2014.02.067 | NCI-H460 | 2 |
| 24953029 | 10.1016/j.ejmech.2014.02.067 | HCT-116 | 1 |
| 24953029 | 10.1016/j.ejmech.2014.02.067 | MGC-803 | 1 |
| 24953029 | 10.1016/j.ejmech.2014.02.067 | A549 | 1 |
| 24953029 | 10.1016/j.ejmech.2014.02.067 | KB | 1 |
| 24953029 | 10.1016/j.ejmech.2014.02.067 | CNE | 1 |
| 24953029 | 10.1016/j.ejmech.2014.02.067 | HeLa | 1 |
| 24953029 | 10.1016/j.ejmech.2014.02.067 | HepG2 | 1 |
| 24953029 | 10.1016/j.ejmech.2014.02.067 | HUVEC | 1 |
Data from ChEMBL 36 via Core Engine