Compound Detail
CHEMBL520559
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(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\[C@@H]3OC(C)(C)O[C@H]3CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2
Basic Information
| ChEMBL ID | CHEMBL520559 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VMHRANMFBZFIPY-CNRKXILMSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
495.6
MW (Da)
3.82
ALogP
8
HBA
2
HBD
103.3
PSA (Ų)
0.42
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 5.29 | 5.29 | 5100.0 | 1 |
| MDA-MB-435 CHEMBL614697 | IC50 | 5.1 | 5.1 | 7900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 5100.0 | nM | 5.29 | Cytotoxicity against human HCT116 cells after 3 days by trypan blue assay | 18942825 |
| MDA-MB-435 | IC50 | = | 7900.0 | nM | 5.1 | Cytotoxicity against human MDA-MB-435 cells 48 hrs by SRB assay | 18942825 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18942825 | 10.1021/jm8008585 | MDA-MB-435 | 2 |
| 18942825 | 10.1021/jm8008585 | MC-38 | 1 |
| 18942825 | 10.1021/jm8008585 | HCT-116 | 1 |
| 18942825 | 10.1021/jm8008585 | A10 | 1 |
Data from ChEMBL 36 via Core Engine