Compound Detail
CHEMBL5595107
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COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NCCC(=O)Nc3ccccc3N)c2)c(OC)c1
Basic Information
| ChEMBL ID | CHEMBL5595107 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DYUCDQUWQAPXCJ-WYMLVPIESA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
555.6
MW (Da)
4.33
ALogP
9
HBA
3
HBD
138.2
PSA (Ų)
0.26
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H1975 CHEMBL614348 | IC50 | 5.29 | 5.29 | 5110.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.14 | 5.14 | 7300.0 | 1 |
| A-431 CHEMBL614069 | IC50 | 5.06 | 5.06 | 8690.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.95 | 4.95 | 11300.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.9 | 4.9 | 12600.0 | 1 |
| SGC-7901 CHEMBL614909 | IC50 | 4.88 | 4.88 | 13230.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H1975 | IC50 | = | 5110.0 | nM | 5.29 | Cytotoxicity against human NCI-H1975 cells assessed as inhibition of cell growth... | 38261411 |
| HepG2 | IC50 | = | 7300.0 | nM | 5.14 | Cytotoxicity against human HepG2 cells assessed as inhibition of cell growth inc... | 38261411 |
| A-431 | IC50 | = | 8690.0 | nM | 5.06 | Cytotoxicity against human A-431 cells assessed as inhibition of cell growth inc... | 38261411 |
| A549 | IC50 | = | 11300.0 | nM | 4.95 | Cytotoxicity against human A549 cells assessed as inhibition of cell growth incu... | 38261411 |
| MCF7 | IC50 | = | 12600.0 | nM | 4.9 | Cytotoxicity against human MCF7 cells assessed as inhibition of cell growth incu... | 38261411 |
| SGC-7901 | IC50 | = | 13230.0 | nM | 4.88 | Cytotoxicity against human SGC-7901 cells assessed as inhibition of cell growth ... | 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