Compound Detail
CHEMBL4563627
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COc1cccc(N2C(=O)COc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc32)c1
Basic Information
| ChEMBL ID | CHEMBL4563627 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PLMTWNPHBGZBQW-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
540.0
MW (Da)
5.41
ALogP
6
HBA
1
HBD
97.8
PSA (Ų)
0.33
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 4.49 | 4.49 | 32650.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 32650.0 | nM | 4.49 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 31228810 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31228810 | 10.1016/j.ejmech.2019.06.021 | PI3-kinase p110-delta/p85-alpha | 2 |
| 31228810 | 10.1016/j.ejmech.2019.06.021 | Serine/threonine-protein kinase mTOR | 1 |
| 31228810 | 10.1016/j.ejmech.2019.06.021 | A549 | 1 |
| 31228810 | 10.1016/j.ejmech.2019.06.021 | HeLa | 1 |
| 31228810 | 10.1016/j.ejmech.2019.06.021 | HCT-116 | 1 |
| 31228810 | 10.1016/j.ejmech.2019.06.021 | HepG2 | 1 |
| 31228810 | 10.1016/j.ejmech.2019.06.021 | A-375 | 1 |
| 31228810 | 10.1016/j.ejmech.2019.06.021 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine