Compound Detail
CHEMBL2402726
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CCOC(=O)c1c(-c2cc3cc4c(cc3oc2=O)OC(C)(C)CC4)nn(-c2cccc(Cl)c2)c1C(=O)OCC
Basic Information
| ChEMBL ID | CHEMBL2402726 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CMFWIZZGSUGLHF-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
551.0
MW (Da)
5.76
ALogP
9
HBA
0
HBD
109.9
PSA (Ų)
0.22
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DU-145 CHEMBL613508 | IC50 | 4.13 | 4.13 | 74000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DU-145 | IC50 | = | 74000.0 | nM | 4.13 | Cytotoxicity against human DU145 cells after 48 hrs by MTT assay | 23748152 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23748152 | 10.1016/j.ejmech.2013.03.042 | HeLa | 1 |
| 23748152 | 10.1016/j.ejmech.2013.03.042 | A549 | 1 |
| 23748152 | 10.1016/j.ejmech.2013.03.042 | DU-145 | 1 |
Data from ChEMBL 36 via Core Engine