Compound Detail
CHEMBL538713
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Basic Information
| ChEMBL ID | CHEMBL538713 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SDRNOGXZBAWOTL-FPYGCLRLSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
278.3
MW (Da)
3.35
ALogP
2
HBA
3
HBD
65.1
PSA (Ų)
0.39
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 2 CHEMBL1937 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| NB-4 CHEMBL614188 | IC50 | 5.19 | 5.19 | 6500.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
| IGROV-1 CHEMBL613984 | IC50 | 4.66 | 4.595 | 22100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 2 | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of HDAC2 in human HeLa cells | 19084294 |
| NB-4 | IC50 | = | 6500.0 | nM | 5.19 | Antiproliferative activity against human NB4 cells after 72 hrs | 19084294 |
| NCI-H460 | IC50 | = | 14000.0 | nM | 4.85 | Antiproliferative activity against human H460 cells after 72 hrs | 19084294 |
| IGROV-1 | IC50 | = | 22100.0 | nM | 4.66 | Antiproliferative activity against human IGROV1 cells after 72 hrs | 19084294 |
| IGROV-1 | IC50 | = | 29300.0 | nM | 4.53 | Antiproliferative activity against cisplatin-resistant human IGROV1 cells after ... | 19084294 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19084294 | 10.1016/j.ejmech.2008.11.005 | IGROV-1 | 2 |
| 19084294 | 10.1016/j.ejmech.2008.11.005 | Mus musculus | 2 |
| 19084294 | 10.1016/j.ejmech.2008.11.005 | Histone deacetylase 2 | 1 |
| 19084294 | 10.1016/j.ejmech.2008.11.005 | NB-4 | 1 |
| 19084294 | 10.1016/j.ejmech.2008.11.005 | NCI-H460 | 1 |
| 19084294 | 10.1016/j.ejmech.2008.11.005 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine