Compound Detail
CHEMBL235300
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
CC(=O)SCC/C=C/[C@@H]1CC(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](C(C)C)C(=O)NCC(=O)O1
Basic Information
| ChEMBL ID | CHEMBL235300 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DSOSPBZVBBLRHS-MGYDIJNBSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
498.6
MW (Da)
-0.21
ALogP
8
HBA
4
HBD
159.8
PSA (Ų)
0.23
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 7.26 | 7.26 | 55.0 | 1 |
| Histone deacetylase CHEMBL2093865 | IC50 | 6.62 | 6.62 | 242.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 55.0 | nM | 7.26 | Growth inhibition of MCF7 cells | 17958342 |
| Histone deacetylase | IC50 | = | 242.0 | nM | 6.62 | Inhibition of HDAC in HeLa nuclear extract in presence of DTT | 17958342 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17958342 | 10.1021/jm0703800 | MCF7 | 1 |
| 17958342 | 10.1021/jm0703800 | Histone deacetylase | 1 |
| 17958342 | 10.1021/jm0703800 | Histone deacetylase 1 | 1 |
| 17958342 | 10.1021/jm0703800 | Histone deacetylase 6 | 1 |
Data from ChEMBL 36 via Core Engine