Compound Detail
CHEMBL293740
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CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)/C=C/c3ccc4ccccc4c3)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(C)=O)C(C)=C1C2(C)C
Basic Information
| ChEMBL ID | CHEMBL293740 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FCXMYTFAEMMXFL-RFIKMLTLSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
808.9
MW (Da)
5.64
ALogP
13
HBA
1
HBD
178.0
PSA (Ų)
0.13
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7R CHEMBL614327 | IC50 | 8.24 | 8.24 | 5.8 | 1 |
| MDA-MB-435 CHEMBL614697 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7R | IC50 | = | 5.8 | nM | 8.24 | Cytotoxicity was evaluated at 3 uM concentration in MCF7-R cell line when co-adm... | 9871652 |
| MDA-MB-435 | IC50 | = | 340.0 | nM | 6.47 | Cytotoxicity was evaluated at 0.1 uM concentration in MDA 435/LCC6-MDR cell line... | 9871652 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9871652 | 10.1016/s0960-894x(97)10218-9 | MCF7R | 2 |
| 9871652 | 10.1016/s0960-894x(97)10218-9 | MDA-MB-435 | 2 |
| 16420032 | 10.1021/jm050920y | Mycobacterium tuberculosis | 2 |
| 16420032 | 10.1021/jm050920y | MCF7 | 1 |
| 16420032 | 10.1021/jm050920y | A549 | 1 |
| 16420032 | 10.1021/jm050920y | Cell division protein FtsZ | 1 |
Data from ChEMBL 36 via Core Engine