Compound Detail
CHEMBL572365
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COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)CCCSSCCCC(=O)OCCN(Cc1ccccc1)c1ccc(/C=C/C(=O)NO)cc1)CC2
Basic Information
| ChEMBL ID | CHEMBL572365 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GFEYVIFCFBYTFT-WLFZQWOBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
888.1
MW (Da)
8.28
ALogP
13
HBA
3
HBD
152.7
PSA (Ų)
0.01
QED
3
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| IGROV-1 CHEMBL613984 | IC50 | 7.11 | 7.11 | 78.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| IGROV-1 | IC50 | = | 78.0 | nM | 7.11 | Antiproliferative activity against human IGROV1 cells assessed as growth inhibit... | 19833515 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19833515 | 10.1016/j.bmcl.2009.09.075 | IGROV-1 | 5 |
| 19833515 | 10.1016/j.bmcl.2009.09.075 | Histone deacetylase 6 | 1 |
Data from ChEMBL 36 via Core Engine