Compound Detail
CHEMBL395646
POLYPHILLIN C Enter ChEMBL ID:
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C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
Basic Information
| ChEMBL ID | CHEMBL395646 |
| Name | POLYPHILLIN C |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OJCPWEBMROBPTK-GTCMQMDYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
722.9
MW (Da)
2.39
ALogP
12
HBA
6
HBD
176.8
PSA (Ų)
0.23
QED
3
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| Capan-2 CHEMBL1075417 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.46 | 5.46 | 3450.0 | 1 |
| HCT-8 CHEMBL613510 | IC50 | 5.38 | 5.38 | 4160.0 | 1 |
| SW1990 CHEMBL1075592 | IC50 | 5.27 | 5.27 | 5400.0 | 1 |
| PANC-1 CHEMBL614139 | IC50 | 4.93 | 4.93 | 11800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 2300.0 | nM | 5.64 | Cytotoxicity against human A549 cells after 72 hrs by MTT assay | 19362474 |
| Capan-2 | IC50 | = | 2700.0 | nM | 5.57 | Cytotoxicity against human Capan2 cells after 72 hrs by MTT assay | 19362474 |
| MCF7 | IC50 | = | 3450.0 | nM | 5.46 | Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay | 19362474 |
| HCT-8 | IC50 | = | 4160.0 | nM | 5.38 | Cytotoxicity against human HCT8 cells after 72 hrs by MTT assay | 19362474 |
| SW1990 | IC50 | = | 5400.0 | nM | 5.27 | Cytotoxicity against human SW1990 cells after 72 hrs by MTT assay | 19362474 |
| PANC-1 | IC50 | = | 11800.0 | nM | 4.93 | Cytotoxicity against human PANC1 cells after 72 hrs by MTT assay | 19362474 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17306549 | 10.1016/j.bmc.2007.01.058 | ADMET | 2 |
| 19362474 | 10.1016/j.bmcl.2009.03.092 | SW1990 | 1 |
| 19362474 | 10.1016/j.bmcl.2009.03.092 | BXPC-3 | 1 |
| 19362474 | 10.1016/j.bmcl.2009.03.092 | Capan-2 | 1 |
| 19362474 | 10.1016/j.bmcl.2009.03.092 | PANC-1 | 1 |
| 19362474 | 10.1016/j.bmcl.2009.03.092 | A549 | 1 |
| 19362474 | 10.1016/j.bmcl.2009.03.092 | Bel-7402 | 1 |
| 19362474 | 10.1016/j.bmcl.2009.03.092 | A2780 | 1 |
| 19362474 | 10.1016/j.bmcl.2009.03.092 | HCT-8 | 1 |
| 19362474 | 10.1016/j.bmcl.2009.03.092 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine