Compound Detail
CHEMBL3342173
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Basic Information
| ChEMBL ID | CHEMBL3342173 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YZQGENMPJIDFRW-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
335.4
MW (Da)
1.99
ALogP
7
HBA
3
HBD
117.1
PSA (Ų)
0.39
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase (HDAC1 and HDAC2) CHEMBL2111429 | IC50 | 6.49 | 6.49 | 325.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.93 | 4.93 | 11700.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.26 | 4.26 | 54400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase (HDAC1 and HDAC2) | IC50 | = | 325.0 | nM | 6.49 | Inhibition of HDAC1/HDAC2 in human HeLa cell extract incubated for 5 mins prior ... | 25311567 |
| MDA-MB-231 | IC50 | = | 11700.0 | nM | 4.93 | Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by MTT as... | 25311567 |
| NON-PROTEIN TARGET | IC50 | = | 54400.0 | nM | 4.26 | Antiproliferative activity against human PC3 cells after 48 hrs by MTT assay | 25311567 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25311567 | 10.1016/j.bmc.2014.09.039 | Histone deacetylase (HDAC1 and HDAC2) | 1 |
| 25311567 | 10.1016/j.bmc.2014.09.039 | MDA-MB-231 | 1 |
| 25311567 | 10.1016/j.bmc.2014.09.039 | K562 | 1 |
| 25311567 | 10.1016/j.bmc.2014.09.039 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine