Compound Detail
CHEMBL1652394
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COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(CCN(C)C)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
Basic Information
| ChEMBL ID | CHEMBL1652394 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HSTKUMFCJIITSE-ALMBTRMVSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
546.6
MW (Da)
4.33
ALogP
9
HBA
2
HBD
98.7
PSA (Ų)
0.40
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KB CHEMBL398 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.4 | 8.085 | 4.0 | 2 |
| A549 CHEMBL392 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KB | IC50 | = | 2.42 | nM | 8.62 | Cytotoxicity against human KB cells after 72 hrs by MTT assay | 21145139 |
| NON-PROTEIN TARGET | IC50 | = | 3.95 | nM | 8.4 | Cytotoxicity against human KB/VCR cells after 72 hrs by MTT assay | 21145139 |
| NON-PROTEIN TARGET | IC50 | = | 17.1 | nM | 7.77 | Cytotoxicity against human 95-D cells after 72 hrs by MTT assay | 21145139 |
| A549 | IC50 | = | 19.0 | nM | 7.72 | Cytotoxicity against human A549 cells after 72 hrs by MTT assay | 21145139 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21145139 | 10.1016/j.ejmech.2010.11.016 | KB | 2 |
| 21145139 | 10.1016/j.ejmech.2010.11.016 | NON-PROTEIN TARGET | 2 |
| 21145139 | 10.1016/j.ejmech.2010.11.016 | A549 | 1 |
Data from ChEMBL 36 via Core Engine