Compound Detail
CHEMBL4584971
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Basic Information
| ChEMBL ID | CHEMBL4584971 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YQGLWFYSRAISFJ-SSDVNMTOSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
357.9
MW (Da)
3.26
ALogP
3
HBA
3
HBD
65.1
PSA (Ų)
0.37
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PC-3 CHEMBL390 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
| MGC-803 CHEMBL3706566 | IC50 | 6.27 | 6.27 | 540.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.67 | 5.67 | 2160.0 | 1 |
| GES1 CHEMBL4296415 | IC50 | 5.62 | 5.62 | 2380.0 | 1 |
| ECa-109 cell line CHEMBL614668 | IC50 | 5.59 | 5.59 | 2560.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PC-3 | IC50 | = | 280.0 | nM | 6.55 | Antiproliferative activity against human PC3 cells assessed as reduction in cell... | 31614257 |
| MGC-803 | IC50 | = | 540.0 | nM | 6.27 | Antiproliferative activity against human MGC803 cells assessed as reduction in c... | 31614257 |
| Unchecked | IC50 | = | 2160.0 | nM | 5.67 | Antiproliferative activity against human WPMY-1 cells assessed as reduction in c... | 31614257 |
| GES1 | IC50 | = | 2380.0 | nM | 5.62 | Antiproliferative activity against human GES-1 cells assessed as reduction in ce... | 31614257 |
| ECa-109 cell line | IC50 | = | 2560.0 | nM | 5.59 | Antiproliferative activity against human EC109 cells assessed as reduction in ce... | 31614257 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31614257 | 10.1016/j.ejmech.2019.111764 | Unchecked | 3 |
| 31614257 | 10.1016/j.ejmech.2019.111764 | GES1 | 1 |
| 31614257 | 10.1016/j.ejmech.2019.111764 | ECa-109 cell line | 1 |
| 31614257 | 10.1016/j.ejmech.2019.111764 | MGC-803 | 1 |
| 31614257 | 10.1016/j.ejmech.2019.111764 | PC-3 | 1 |
Data from ChEMBL 36 via Core Engine