Compound Detail
CHEMBL4177443
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Basic Information
| ChEMBL ID | CHEMBL4177443 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IYYYSIPRDYPSFJ-WOJBJXKFSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
370.4
MW (Da)
1.70
ALogP
7
HBA
5
HBD
135.3
PSA (Ų)
0.41
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-435 CHEMBL614697 | IC50 | 5.24 | 5.24 | 5700.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 5.14 | 5.14 | 7300.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.96 | 4.96 | 10900.0 | 1 |
| MCF-10A CHEMBL614321 | IC50 | 4.92 | 4.92 | 11900.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-435 | IC50 | = | 5700.0 | nM | 5.24 | Cytotoxicity against human MDA-MB-435 cells after 48 hrs by MTT assay | 29767975 |
| HCT-116 | IC50 | = | 6000.0 | nM | 5.22 | Cytotoxicity against human HCT116 cells after 48 hrs by MTT assay | 29767975 |
| NCI-H460 | IC50 | = | 7300.0 | nM | 5.14 | Cytotoxicity against human NCI-H460 cells after 48 hrs by MTT assay | 29767975 |
| MDA-MB-231 | IC50 | = | 10900.0 | nM | 4.96 | Cytotoxicity against human MDA-MB-231 cells after 48 hrs by MTT assay | 29767975 |
| MCF-10A | IC50 | = | 11900.0 | nM | 4.92 | Cytotoxicity against human MCF10A cells after 48 hrs by MTT assay | 29767975 |
| HepG2 | IC50 | = | 13000.0 | nM | 4.89 | Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay | 29767975 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29767975 | 10.1021/acs.jnatprod.8b00212 | MDA-MB-435 | 1 |
| 29767975 | 10.1021/acs.jnatprod.8b00212 | NCI-H460 | 1 |
| 29767975 | 10.1021/acs.jnatprod.8b00212 | MDA-MB-231 | 1 |
| 29767975 | 10.1021/acs.jnatprod.8b00212 | HCT-116 | 1 |
| 29767975 | 10.1021/acs.jnatprod.8b00212 | HepG2 | 1 |
| 29767975 | 10.1021/acs.jnatprod.8b00212 | MCF-10A | 1 |
Data from ChEMBL 36 via Core Engine