Compound Detail
CHEMBL4210445
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Basic Information
| ChEMBL ID | CHEMBL4210445 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AGKSYPMAQRUJJY-QIMNMPAXSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
316.4
MW (Da)
3.05
ALogP
5
HBA
2
HBD
83.8
PSA (Ų)
0.57
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
| Phytophthora litchii CHEMBL4296591 | IC50 | 5.04 | 5.04 | 9200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 1700.0 | nM | 5.77 | Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay | 28749671 |
| HeLa | IC50 | = | 3600.0 | nM | 5.44 | Cytotoxicity against human HeLa cells after 72 hrs by MTT assay | 28749671 |
| A549 | IC50 | = | 4100.0 | nM | 5.39 | Cytotoxicity against human A549 cells after 72 hrs by MTT assay | 28749671 |
| Phytophthora litchii | IC50 | = | 9200.0 | nM | 5.04 | Antifungal activity against Peronophythora litchii after 8 hrs by conidial germi... | 28749671 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28749671 | 10.1021/acs.jnatprod.7b00066 | Fusarium verticillioides | 1 |
| 28749671 | 10.1021/acs.jnatprod.7b00066 | Phytophthora litchii | 1 |
| 28749671 | 10.1021/acs.jnatprod.7b00066 | HeLa | 1 |
| 28749671 | 10.1021/acs.jnatprod.7b00066 | A549 | 1 |
| 28749671 | 10.1021/acs.jnatprod.7b00066 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine