Compound Detail
CHEMBL127846
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Basic Information
| ChEMBL ID | CHEMBL127846 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HUKZXIATPPFLSE-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
288.4
MW (Da)
3.34
ALogP
4
HBA
2
HBD
75.4
PSA (Ų)
0.44
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-1080 CHEMBL614580 | IC50 | 8.07 | 6.575 | 8.4 | 2 |
| Histone deacetylase CHEMBL2093865 | IC50 | 8.01 | 8.01 | 9.8 | 1 |
| Histone deacetylase (HDAC1 and HDAC2) CHEMBL2111429 | IC50 | 8.01 | 8.01 | 9.8 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-1080 | IC50 | = | 8.41 | nM | 8.07 | Inhibition of human HT1080 cells | 18247554 |
| Histone deacetylase (HDAC1 and HDAC2) | IC50 | = | 9.8 | nM | 8.01 | Inhibitory activity against histone deacetylase (HDAC1 and HDAC2) isolated from ... | 14552787 |
| Histone deacetylase | IC50 | = | 9.8 | nM | 8.01 | Inhibition of HDAC from human K562 cells | 18247554 |
| NON-PROTEIN TARGET | IC50 | = | 2200.0 | nM | 5.66 | Antiproliferative activity against human MDA-435 breast carcinoma cell line | 14552787 |
| HT-1080 | IC50 | = | 8410.0 | nM | 5.08 | Antiproliferative activity against human HT1080 fibrosarcoma cell line | 14552787 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14552787 | 10.1016/j.bmcl.2003.07.012 | Histone deacetylase (HDAC1 and HDAC2) | 1 |
| 14552787 | 10.1016/j.bmcl.2003.07.012 | HT-1080 | 1 |
| 14552787 | 10.1016/j.bmcl.2003.07.012 | NON-PROTEIN TARGET | 1 |
| 18247554 | 10.1021/jm7011408 | Histone deacetylase | 1 |
| 18247554 | 10.1021/jm7011408 | HT-1080 | 1 |
Data from ChEMBL 36 via Core Engine