Compound Detail
CHEMBL403003
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CC(C)(O)CCC(=O)[C@@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
Basic Information
| ChEMBL ID | CHEMBL403003 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITMUUFDDBRYVNJ-PKICRVPOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
518.7
MW (Da)
3.15
ALogP
7
HBA
4
HBD
132.1
PSA (Ų)
0.41
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 5.29 | 5.29 | 5130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 5130.0 | nM | 5.29 | Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... | 25756299 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25756299 | 10.1021/acs.jnatprod.5b00054 | Heat shock protein HSP90 | 7 |
| 18088099 | 10.1021/np0704396 | Human immunodeficiency virus 1 | 1 |
| 18088099 | 10.1021/np0704396 | C8166 | 1 |
| 18088099 | 10.1021/np0704396 | Unchecked | 1 |
| 25756299 | 10.1021/acs.jnatprod.5b00054 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine