Compound Detail
CHEMBL4789148
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COc1ccc(CN(C(=O)CSc2nc3ccccc3s2)c2cc(OC)c(OC)c(OC)c2)cc1C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4789148 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZRWCBBBUGZRLRU-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
578.6
MW (Da)
6.68
ALogP
8
HBA
0
HBD
70.1
PSA (Ų)
0.19
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MGC-803 CHEMBL3706566 | IC50 | 4.6 | 4.6 | 25200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MGC-803 | IC50 | = | 25200.0 | nM | 4.6 | Antiproliferative activity against human MGC-803 cells assessed as reduction in ... | 32682200 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32682200 | 10.1016/j.ejmech.2020.112618 | MGC-803 | 1 |
| 32682200 | 10.1016/j.ejmech.2020.112618 | HCT-116 | 1 |
| 32682200 | 10.1016/j.ejmech.2020.112618 | PC-3 | 1 |
Data from ChEMBL 36 via Core Engine