Compound Detail
CHEMBL551151
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Basic Information
| ChEMBL ID | CHEMBL551151 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BAVCWBNKXZAMDE-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
257.3
MW (Da)
2.50
ALogP
3
HBA
3
HBD
69.6
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
| IGROV-1 CHEMBL613984 | IC50 | 6.1 | 6.06 | 800.0 | 2 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| NB-4 CHEMBL614188 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 4.82 | 4.82 | 15200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 260.0 | nM | 6.58 | Antiproliferative activity against human HCT116 cells after 72 hrs | 19084294 |
| IGROV-1 | IC50 | = | 800.0 | nM | 6.1 | Antiproliferative activity against human IGROV1 cells after 72 hrs | 19084294 |
| IGROV-1 | IC50 | = | 950.0 | nM | 6.02 | Antiproliferative activity against cisplatin-resistant human IGROV1 cells after ... | 19084294 |
| Histone deacetylase 2 | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of HDAC2 in human HeLa cells | 19084294 |
| Histone deacetylase 8 | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of Homo sapiens (human) HDAC8 | - |
| NB-4 | IC50 | = | 3900.0 | nM | 5.41 | Antiproliferative activity against human NB4 cells after 72 hrs | 19084294 |
| NCI-H460 | IC50 | = | 15200.0 | nM | 4.82 | Antiproliferative activity against human H460 cells after 72 hrs | 19084294 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19084294 | 10.1016/j.ejmech.2008.11.005 | IGROV-1 | 7 |
| 19084294 | 10.1016/j.ejmech.2008.11.005 | Histone deacetylase | 4 |
| 19084294 | 10.1016/j.ejmech.2008.11.005 | Histone deacetylase 6 | 4 |
| 19084294 | 10.1016/j.ejmech.2008.11.005 | Mus musculus | 2 |
| 19084294 | 10.1016/j.ejmech.2008.11.005 | HCT-116 | 1 |
| 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 |
| - | 10.1007/s00044-011-9571-y | Histone deacetylase 8 | 1 |
Data from ChEMBL 36 via Core Engine