Compound Detail
CHEMBL5440587
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Basic Information
| ChEMBL ID | CHEMBL5440587 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MTCJRGATSJCGED-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
413.4
MW (Da)
2.70
ALogP
6
HBA
3
HBD
104.0
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.25 | 8.25 | 5.6 | 1 |
| Bel-7402 CHEMBL614279 | IC50 | 5.99 | 5.99 | 1020.0 | 1 |
| Huh-7 CHEMBL614039 | IC50 | 5.66 | 5.66 | 2180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 5.6 | nM | 8.25 | Inhibition of human recombinant HDAC1 using fluorogenic Boc-Lys (aetyl)-AMC as s... | 37498552 |
| Bel-7402 | IC50 | = | 1020.0 | nM | 5.99 | Cytotoxicity against human Bel-7402 cells incubated for 72 hrs measured by MTT a... | 37498552 |
| Huh-7 | IC50 | = | 2180.0 | nM | 5.66 | Cytotoxicity against human Huh-7 cells incubated for 72 hrs measured by MTT assa... | 37498552 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37498552 | 10.1021/acs.jmedchem.3c01008 | Histone deacetylase 1 | 1 |
| 37498552 | 10.1021/acs.jmedchem.3c01008 | Bel-7402 | 1 |
| 37498552 | 10.1021/acs.jmedchem.3c01008 | HepG2 | 1 |
| 37498552 | 10.1021/acs.jmedchem.3c01008 | Huh-7 | 1 |
| 37498552 | 10.1021/acs.jmedchem.3c01008 | AML12 | 1 |
Data from ChEMBL 36 via Core Engine