Compound Detail
CHEMBL54172
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Basic Information
| ChEMBL ID | CHEMBL54172 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KYMVLBVBXXOHIU-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
387.4
MW (Da)
3.25
ALogP
4
HBA
4
HBD
103.5
PSA (Ų)
0.30
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase (HDAC1 and HDAC2) CHEMBL2111429 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| MDA-MB-435 CHEMBL614697 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| HT-1080 CHEMBL614580 | IC50 | 6.05 | 6.05 | 890.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase (HDAC1 and HDAC2) | IC50 | = | 16.0 | nM | 7.8 | Inhibitory activity was tested against histone deacetylase (HDAC). | 12749893 |
| MDA-MB-435 | IC50 | = | 300.0 | nM | 6.52 | Antiproliferative activity against MDA-435 (human breast carcinoma) cell line. | 12749893 |
| HT-1080 | IC50 | = | 890.0 | nM | 6.05 | Antiproliferative activity against HT1080 (human fibrosarcoma) cell line. | 12749893 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12749893 | 10.1016/s0960-894x(03)00301-9 | Histone deacetylase (HDAC1 and HDAC2) | 1 |
| 12749893 | 10.1016/s0960-894x(03)00301-9 | HT-1080 | 1 |
| 12749893 | 10.1016/s0960-894x(03)00301-9 | MDA-MB-435 | 1 |
Data from ChEMBL 36 via Core Engine