Compound Detail
CHEMBL113033
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Basic Information
| ChEMBL ID | CHEMBL113033 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SMPDIMZCHYTKGP-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
444.6
MW (Da)
3.51
ALogP
6
HBA
2
HBD
91.4
PSA (Ų)
0.36
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL2093865 | IC50 | 8.51 | 8.51 | 3.1 | 1 |
| Histone deacetylase (HDAC1 and HDAC2) CHEMBL2111429 | IC50 | 8.51 | 8.51 | 3.1 | 1 |
| HT-1080 CHEMBL614580 | IC50 | 6.92 | 6.92 | 120.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| MDA-MB-435 CHEMBL614697 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase (HDAC1 and HDAC2) | IC50 | = | 3.1 | nM | 8.51 | Inhibitory activity against mixture of histone deacetylase 1 (HDAC1) and histone... | 12951120 |
| Histone deacetylase | IC50 | = | 3.1 | nM | 8.51 | Inhibition of HDAC from human K562 cells | 18247554 |
| HT-1080 | IC50 | = | 120.0 | nM | 6.92 | Compound was tested for inhibition of proliferation of HT1080 cells | 12951120 |
| HT-1080 | IC50 | = | 120.0 | nM | 6.92 | Inhibition of human HT1080 cells | 18247554 |
| MDA-MB-435 | IC50 | = | 160.0 | nM | 6.8 | Compound was tested for inhibition of proliferation of MDA-435 cells | 12951120 |
| NON-PROTEIN TARGET | IC50 | = | 160.0 | nM | 6.8 | Antiproliferative activity against human MDA435 cells | 18247554 |
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 |
| 18247554 | 10.1021/jm7011408 | Histone deacetylase | 1 |
| 18247554 | 10.1021/jm7011408 | HT-1080 | 1 |
| 18247554 | 10.1021/jm7011408 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine