Compound Detail
CHEMBL5090998
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C[C@@H](O[C@@H]1O[C@@H]2CC[C@@H](c3ccccc3)O[C@@H]2[C@H](O)[C@H]1OCc1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL5090998 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GDEVLXJNDKIZKC-QIGODAOOSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
614.5
MW (Da)
7.53
ALogP
5
HBA
1
HBD
57.1
PSA (Ų)
0.28
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 4.53 | 4.53 | 29700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 29700.0 | nM | 4.53 | Anti-cancer activity against human A549 cells assessed as reduction in cell viab... | 34236855 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34236855 | 10.1021/acs.jmedchem.1c00793 | MRC5 | 1 |
| 34236855 | 10.1021/acs.jmedchem.1c00793 | A549 | 1 |
| 34236855 | 10.1021/acs.jmedchem.1c00793 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine