Compound Detail
CHEMBL513476
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C(=O)CC1
Basic Information
| ChEMBL ID | CHEMBL513476 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VFLSVROIWGPRPN-BFVWCIFVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
505.7
MW (Da)
4.45
ALogP
8
HBA
2
HBD
113.8
PSA (Ų)
0.45
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 500.0 | nM | 6.3 | Cytotoxicity against human MCF7 cells after 3 days by SRB assay | 14575429 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14575429 | 10.1021/np030218+ | MCF7 | 1 |
| 14575429 | 10.1021/np030218+ | NON-PROTEIN TARGET | 1 |
| 14575429 | 10.1021/np030218+ | SF-268 | 1 |
| 14575429 | 10.1021/np030218+ | NCI-H460 | 1 |
Data from ChEMBL 36 via Core Engine