Compound Detail
CHEMBL4645173
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Basic Information
| ChEMBL ID | CHEMBL4645173 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IGTZFKRDWKRWOT-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
459.9
MW (Da)
4.21
ALogP
10
HBA
2
HBD
116.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ECa-109 cell line CHEMBL614668 | IC50 | 4.33 | 4.33 | 46640.0 | 1 |
| MGC-803 CHEMBL3706566 | IC50 | 4.27 | 4.27 | 53620.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.23 | 4.23 | 58450.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ECa-109 cell line | IC50 | = | 46640.0 | nM | 4.33 | Antiproliferative activity against human EC109 cells assessed as inhibition of c... | 31740251 |
| MGC-803 | IC50 | = | 53620.0 | nM | 4.27 | Antiproliferative activity against human MGC803 cells assessed as inhibition of ... | 31740251 |
| PC-3 | IC50 | = | 58450.0 | nM | 4.23 | Antiproliferative activity against human PC3 cells assessed as inhibition of cel... | 31740251 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31740251 | 10.1016/j.bmcl.2019.126791 | MGC-803 | 1 |
| 31740251 | 10.1016/j.bmcl.2019.126791 | PC-3 | 1 |
| 31740251 | 10.1016/j.bmcl.2019.126791 | ECa-109 cell line | 1 |
Data from ChEMBL 36 via Core Engine