Compound Detail
CHEMBL552749
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CO[C@]1(CC[C@@H](C)CO)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C
Basic Information
| ChEMBL ID | CHEMBL552749 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AJIYTUOGKKKZMQ-QJWPDGQYSA-N |
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
755.0
MW (Da)
2.00
ALogP
13
HBA
7
HBD
197.0
PSA (Ų)
0.16
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 6.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SW1990 CHEMBL1075592 | IC50 | 6.14 | 6.14 | 730.0 | 1 |
| PANC-1 CHEMBL614139 | IC50 | 6.06 | 6.06 | 870.0 | 1 |
| Bel-7402 CHEMBL614279 | IC50 | 6.03 | 6.03 | 940.0 | 1 |
| BXPC-3 CHEMBL614530 | IC50 | 5.98 | 5.98 | 1040.0 | 1 |
| HCT-8 CHEMBL613510 | IC50 | 5.9 | 5.9 | 1260.0 | 1 |
| Capan-2 CHEMBL1075417 | IC50 | 5.87 | 5.87 | 1360.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.83 | 5.83 | 1480.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.58 | 5.58 | 2650.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 5.11 | 5.11 | 7800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SW1990 | IC50 | = | 730.0 | nM | 6.14 | Cytotoxicity against human SW1990 cells after 72 hrs by MTT assay | 19362474 |
| PANC-1 | IC50 | = | 870.0 | nM | 6.06 | Cytotoxicity against human PANC1 cells after 72 hrs by MTT assay | 19362474 |
| Bel-7402 | IC50 | = | 940.0 | nM | 6.03 | Cytotoxicity against human Bel7402 cells after 72 hrs by MTT assay | 19362474 |
| BXPC-3 | IC50 | = | 1040.0 | nM | 5.98 | Cytotoxicity against human BxPC3 cells after 72 hrs by MTT assay | 19362474 |
| HCT-8 | IC50 | = | 1260.0 | nM | 5.9 | Cytotoxicity against human HCT8 cells after 72 hrs by MTT assay | 19362474 |
| Capan-2 | IC50 | = | 1360.0 | nM | 5.87 | Cytotoxicity against human Capan2 cells after 72 hrs by MTT assay | 19362474 |
| A549 | IC50 | = | 1480.0 | nM | 5.83 | Cytotoxicity against human A549 cells after 72 hrs by MTT assay | 19362474 |
| MCF7 | IC50 | = | 2650.0 | nM | 5.58 | Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay | 19362474 |
| A2780 | IC50 | = | 7800.0 | nM | 5.11 | Cytotoxicity against human A2780 cells after 72 hrs by MTT assay | 19362474 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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