Compound Detail
CHEMBL178202
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Basic Information
| ChEMBL ID | CHEMBL178202 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZAHNHWZZDBRESG-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
331.4
MW (Da)
2.78
ALogP
4
HBA
3
HBD
71.1
PSA (Ų)
0.51
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.32 | 7.32 | 48.0 | 1 |
| Histone deacetylase CHEMBL2093865 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.1 | 4.1 | 80000.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.05 | 4.05 | 90000.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 48.0 | nM | 7.32 | Inhibition of HDAC | 18247554 |
| Histone deacetylase | IC50 | = | 1100.0 | nM | 5.96 | In vitro inhibitory concentration against Histone deacetylase; Control value 0.0... | 15808449 |
| PC-3 | IC50 | = | 50000.0 | nM | 4.3 | Antiproliferative activity against PC-3 cancer cells | 15713393 |
| MCF7 | IC50 | = | 80000.0 | nM | 4.1 | Antiproliferative activity against MCF-7 cancer cell line | 15713393 |
| HeLa | IC50 | = | 90000.0 | nM | 4.05 | Antiproliferative activity towards human HeLa cancer cells | 15713393 |
| Homo sapiens | IC50 | = | 100000.0 | nM | 4.0 | Antiproliferative activity against SQ-20B cancer cells | 15713393 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15713393 | 10.1016/j.bmcl.2005.01.006 | HeLa | 1 |
| 15713393 | 10.1016/j.bmcl.2005.01.006 | Homo sapiens | 1 |
| 15713393 | 10.1016/j.bmcl.2005.01.006 | MCF7 | 1 |
| 15713393 | 10.1016/j.bmcl.2005.01.006 | Histone deacetylase | 1 |
| 15713393 | 10.1016/j.bmcl.2005.01.006 | PC-3 | 1 |
| 15808449 | 10.1016/j.bmcl.2005.02.075 | Histone deacetylase | 1 |
| 18247554 | 10.1021/jm7011408 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine