Compound Detail
CHEMBL1652408
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
COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(NC(=O)c5ccc(F)cc5)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
Basic Information
| ChEMBL ID | CHEMBL1652408 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SBMKNUAKNLYPEL-QIXIFPRPSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
612.6
MW (Da)
5.62
ALogP
9
HBA
3
HBD
124.6
PSA (Ų)
0.23
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.97 | 8.625 | 1.1 | 2 |
| A549 CHEMBL392 | IC50 | 8.81 | 8.81 | 1.6 | 1 |
| KB CHEMBL398 | IC50 | 8.54 | 8.54 | 2.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 1.08 | nM | 8.97 | Cytotoxicity against human 95-D cells after 72 hrs by MTT assay | 21145139 |
| A549 | IC50 | = | 1.56 | nM | 8.81 | Cytotoxicity against human A549 cells after 72 hrs by MTT assay | 21145139 |
| KB | IC50 | = | 2.91 | nM | 8.54 | Cytotoxicity against human KB cells after 72 hrs by MTT assay | 21145139 |
| NON-PROTEIN TARGET | IC50 | = | 5.31 | nM | 8.28 | Cytotoxicity against human KB/VCR cells after 72 hrs by MTT assay | 21145139 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21145139 | 10.1016/j.ejmech.2010.11.016 | NON-PROTEIN TARGET | 2 |
| 21145139 | 10.1016/j.ejmech.2010.11.016 | KB | 2 |
| 21145139 | 10.1016/j.ejmech.2010.11.016 | A549 | 1 |
Data from ChEMBL 36 via Core Engine