Compound Detail
CHEMBL4743514
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COc1c(Cl)c2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)OCCO)CC2
Basic Information
| ChEMBL ID | CHEMBL4743514 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JOEZPVSWPODIHW-HNNXBMFYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
496.0
MW (Da)
3.82
ALogP
8
HBA
2
HBD
103.3
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.4
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 40.0 | nM | 7.4 | Antiproliferative activity against human A549 cells incubated for 72 hrs by sulf... | 32432867 |
| MCF7 | IC50 | = | 40.0 | nM | 7.4 | Antiproliferative activity against human MCF7 cells incubated for 72 hrs by sulf... | 32432867 |
| LoVo | IC50 | = | 40.0 | nM | 7.4 | Antiproliferative activity against human LoVo cells incubated for 72 hrs by sulf... | 32432867 |
| Unchecked | IC50 | = | 40.0 | nM | 7.4 | Antiproliferative activity against human LoVo/DX cells incubated for 72 hrs by s... | 32432867 |
| BALB/3T3 | IC50 | = | 40.0 | nM | 7.4 | Cytotoxicity against mouse BALB/3T3 cells incubated for 72 hrs by sulforhodamine... | 32432867 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32432867 | 10.1021/acs.jmedchem.0c00222 | A549 | 1 |
| 32432867 | 10.1021/acs.jmedchem.0c00222 | MCF7 | 1 |
| 32432867 | 10.1021/acs.jmedchem.0c00222 | LoVo | 1 |
| 32432867 | 10.1021/acs.jmedchem.0c00222 | Unchecked | 1 |
| 32432867 | 10.1021/acs.jmedchem.0c00222 | BALB/3T3 | 1 |
Data from ChEMBL 36 via Core Engine