Compound Detail
CHEMBL3298491
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CCOP(=O)(OCC)C(NC(=O)C(C)Oc1ccc2c(c1O)C(=O)c1ccccc1C2=O)c1ccc(Br)cc1
Basic Information
| ChEMBL ID | CHEMBL3298491 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IOTIFNDRCHVNBK-UHFFFAOYSA-N |
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
616.4
MW (Da)
5.78
ALogP
8
HBA
2
HBD
128.2
PSA (Ų)
0.21
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 6.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KB CHEMBL398 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 5.11 | 5.11 | 7830.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.96 | 4.96 | 10870.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.91 | 4.91 | 12360.0 | 1 |
| MGC-803 CHEMBL3706566 | IC50 | 4.73 | 4.73 | 18540.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.65 | 4.65 | 22250.0 | 1 |
| CNE CHEMBL613824 | IC50 | 4.65 | 4.65 | 22190.0 | 1 |
| HUVEC CHEMBL613979 | IC50 | 4.65 | 4.65 | 22250.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.52 | 4.52 | 30280.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KB | IC50 | = | 260.0 | nM | 6.58 | Cytotoxicity against human KB cells after 48 hrs by MTT assay | 24953029 |
| NCI-H460 | IC50 | = | 7830.0 | nM | 5.11 | Cytotoxicity against human NCI-H460 cells after 48 hrs by MTT assay | 24953029 |
| HeLa | IC50 | = | 10870.0 | nM | 4.96 | Cytotoxicity against human HeLa cells after 48 hrs by MTT assay | 24953029 |
| HCT-116 | IC50 | = | 12360.0 | nM | 4.91 | Cytotoxicity against human HCT116 cells after 48 hrs by MTT assay | 24953029 |
| MGC-803 | IC50 | = | 18540.0 | nM | 4.73 | Cytotoxicity against human MGC803 cells after 48 hrs by MTT assay | 24953029 |
| CNE | IC50 | = | 22190.0 | nM | 4.65 | Cytotoxicity against human CNE cells after 48 hrs by MTT assay | 24953029 |
| HepG2 | IC50 | = | 22250.0 | nM | 4.65 | Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay | 24953029 |
| HUVEC | IC50 | = | 22250.0 | nM | 4.65 | Cytotoxicity against HUVEC after 48 hrs by MTT assay | 24953029 |
| A549 | IC50 | = | 30280.0 | nM | 4.52 | Cytotoxicity against human A549 cells after 48 hrs by MTT assay | 24953029 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 | NCI-H460 | 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