Compound Detail
CHEMBL1288636
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COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc5c3Cc3ccccc3-5)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
Basic Information
| ChEMBL ID | CHEMBL1288636 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CNERPDZJSLNUPP-YZCUKXFTSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
563.6
MW (Da)
5.80
ALogP
8
HBA
2
HBD
95.5
PSA (Ų)
0.26
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-15 CHEMBL612263 | IC50 | 10.0 | 10.0 | 0.1 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| HEp-2 CHEMBL614735 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
| IMR-32 CHEMBL614585 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-15 | IC50 | = | 0.1 | nM | 10.0 | Anticancer activity against human HCT15 cells assessed as cell viability after 4... | 21074444 |
| NON-PROTEIN TARGET | IC50 | = | 1.0 | nM | 9.0 | Anticancer activity against human 502713 cells assessed as cell viability after ... | 21074444 |
| PC-3 | IC50 | = | 500.0 | nM | 6.3 | Anticancer activity against human PC3 cells assessed as cell viability after 48 ... | 21074444 |
| HEp-2 | IC50 | = | 1000.0 | nM | 6.0 | Anticancer activity against human Hep2 cells assessed as cell viability after 48... | 21074444 |
| A549 | IC50 | = | 1000.0 | nM | 6.0 | Anticancer activity against human A549 cells assessed as cell viability after 48... | 21074444 |
| DU-145 | IC50 | = | 2700.0 | nM | 5.57 | Anticancer activity against human DU145 cells assessed as cell viability after 4... | 21074444 |
| IMR-32 | IC50 | = | 10000.0 | nM | 5.0 | Anticancer activity against human IMR32 cells assessed as cell viability after 4... | 21074444 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21074444 | 10.1016/j.bmc.2010.10.042 | NON-PROTEIN TARGET | 1 |
| 21074444 | 10.1016/j.bmc.2010.10.042 | HCT-15 | 1 |
| 21074444 | 10.1016/j.bmc.2010.10.042 | HEp-2 | 1 |
| 21074444 | 10.1016/j.bmc.2010.10.042 | IMR-32 | 1 |
| 21074444 | 10.1016/j.bmc.2010.10.042 | A549 | 1 |
| 21074444 | 10.1016/j.bmc.2010.10.042 | DU-145 | 1 |
| 21074444 | 10.1016/j.bmc.2010.10.042 | PC-3 | 1 |
Data from ChEMBL 36 via Core Engine