Compound Detail
CHEMBL113094
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Basic Information
| ChEMBL ID | CHEMBL113094 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QKSCZNBQUXUSKH-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
329.4
MW (Da)
2.76
ALogP
3
HBA
3
HBD
91.1
PSA (Ų)
0.49
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase (HDAC1 and HDAC2) CHEMBL2111429 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| HT-1080 CHEMBL614580 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
| MDA-MB-435 CHEMBL614697 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase (HDAC1 and HDAC2) | IC50 | = | 18.0 | nM | 7.75 | Inhibitory activity against mixture of histone deacetylase 1 (HDAC1) and histone... | 12951120 |
| HT-1080 | IC50 | = | 3400.0 | nM | 5.47 | Compound was tested for inhibition of proliferation of HT1080 cells | 12951120 |
| MDA-MB-435 | IC50 | = | 4500.0 | nM | 5.35 | Compound was tested for inhibition of proliferation of MDA-435 cells | 12951120 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12951120 | 10.1016/s0960-894x(03)00685-1 | Histone deacetylase (HDAC1 and HDAC2) | 1 |
| 12951120 | 10.1016/s0960-894x(03)00685-1 | HT-1080 | 1 |
| 12951120 | 10.1016/s0960-894x(03)00685-1 | MDA-MB-435 | 1 |
Data from ChEMBL 36 via Core Engine