Compound Detail
CHEMBL5562713
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COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NCCCCCC(=O)Nc3ccccc3N)c2)c(OC)c1
Basic Information
| ChEMBL ID | CHEMBL5562713 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MWIGYJJORYVWGC-BMRADRMJSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
597.7
MW (Da)
5.50
ALogP
9
HBA
3
HBD
138.2
PSA (Ų)
0.14
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A-431 CHEMBL614069 | IC50 | 5.35 | 5.35 | 4470.0 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 5.32 | 5.32 | 4750.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.12 | 5.12 | 7540.0 | 1 |
| SGC-7901 CHEMBL614909 | IC50 | 5.05 | 5.05 | 8890.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.98 | 4.98 | 10530.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.89 | 4.89 | 12820.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A-431 | IC50 | = | 4470.0 | nM | 5.35 | Cytotoxicity against human A-431 cells assessed as inhibition of cell growth inc... | 38261411 |
| NCI-H1975 | IC50 | = | 4750.0 | nM | 5.32 | Cytotoxicity against human NCI-H1975 cells assessed as inhibition of cell growth... | 38261411 |
| HepG2 | IC50 | = | 7540.0 | nM | 5.12 | Cytotoxicity against human HepG2 cells assessed as inhibition of cell growth inc... | 38261411 |
| SGC-7901 | IC50 | = | 8890.0 | nM | 5.05 | Cytotoxicity against human SGC-7901 cells assessed as inhibition of cell growth ... | 38261411 |
| MCF7 | IC50 | = | 10530.0 | nM | 4.98 | Cytotoxicity against human MCF7 cells assessed as inhibition of cell growth incu... | 38261411 |
| A549 | IC50 | = | 12820.0 | nM | 4.89 | Cytotoxicity against human A549 cells assessed as inhibition of cell growth incu... | 38261411 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38261411 | 10.1021/acs.jmedchem.3c01941 | Histone deacetylase 1 | 1 |
| 38261411 | 10.1021/acs.jmedchem.3c01941 | Histone deacetylase 6 | 1 |
| 38261411 | 10.1021/acs.jmedchem.3c01941 | A549 | 1 |
| 38261411 | 10.1021/acs.jmedchem.3c01941 | NCI-H1975 | 1 |
| 38261411 | 10.1021/acs.jmedchem.3c01941 | A-431 | 1 |
| 38261411 | 10.1021/acs.jmedchem.3c01941 | SGC-7901 | 1 |
| 38261411 | 10.1021/acs.jmedchem.3c01941 | HepG2 | 1 |
| 38261411 | 10.1021/acs.jmedchem.3c01941 | MCF7 | 1 |
| 38261411 | 10.1021/acs.jmedchem.3c01941 | L02 | 1 |
Data from ChEMBL 36 via Core Engine