Compound Detail
CHEMBL4566819
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Basic Information
| ChEMBL ID | CHEMBL4566819 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BEOVDXWRLKDDOU-LDADJPATSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
284.4
MW (Da)
2.12
ALogP
3
HBA
2
HBD
49.3
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GES1 CHEMBL4296415 | IC50 | 6.09 | 6.09 | 820.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 6.01 | 6.01 | 980.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.93 | 5.93 | 1170.0 | 1 |
| ECa-109 cell line CHEMBL614668 | IC50 | 5.25 | 5.25 | 5570.0 | 1 |
| MGC-803 CHEMBL3706566 | IC50 | 4.88 | 4.835 | 13293.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GES1 | IC50 | = | 820.0 | nM | 6.09 | Antiproliferative activity against human GES-1 cells assessed as reduction in ce... | 31614257 |
| PC-3 | IC50 | = | 980.0 | nM | 6.01 | Antiproliferative activity against human PC3 cells assessed as reduction in cell... | 31614257 |
| Unchecked | IC50 | = | 1170.0 | nM | 5.93 | Antiproliferative activity against human WPMY-1 cells assessed as reduction in c... | 31614257 |
| ECa-109 cell line | IC50 | = | 5570.0 | nM | 5.25 | Antiproliferative activity against human EC109 cells assessed as reduction in ce... | 31614257 |
| MGC-803 | IC50 | = | 13293.0 | nM | 4.88 | Antiproliferative activity against human MGC-803 cells assessed as reduction in ... | 32438199 |
| MGC-803 | IC50 | = | 16280.0 | nM | 4.79 | Antiproliferative activity against human MGC803 cells assessed as reduction in c... | 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 |
| 32438199 | 10.1016/j.ejmech.2020.112349 | MGC-803 | 1 |
Data from ChEMBL 36 via Core Engine