Compound Detail
CHEMBL226932
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C=C/C=C\[C@H](C)[C@@H]1OC(=O)/C=C\C=C\[C@@H](C)[C@@H](O)C[C@H](O)/C=C\[C@H](C)[C@H](O)[C@@H](C)CCCC[C@@H](O)[C@@H]1C
Basic Information
| ChEMBL ID | CHEMBL226932 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CRWXTDHKQZZNHK-DIVQDLRVSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
518.7
MW (Da)
4.90
ALogP
6
HBA
4
HBD
107.2
PSA (Ų)
0.24
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DLD-1 CHEMBL614285 | IC50 | 7.07 | 7.07 | 85.0 | 1 |
| PANC-1 CHEMBL614139 | IC50 | 6.89 | 6.89 | 130.0 | 2 |
| ASPC1 CHEMBL612588 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| NCI CHEMBL614877 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DLD-1 | IC50 | = | 85.0 | nM | 7.07 | Cytotoxicity against human DLD1 cells after 72 hrs by MTT assay | 17336522 |
| PANC-1 | IC50 | = | 130.0 | nM | 6.89 | Cytotoxicity against human PANC1 cells after 72 hrs by MTT assay | 17336522 |
| PANC-1 | IC50 | = | 130.0 | nM | 6.89 | Growth inhibition of human PANC1 cells after 72 hrs by MTT assay | 19022679 |
| ASPC1 | IC50 | = | 170.0 | nM | 6.77 | Cytotoxicity against human AsPC1 cells after 72 hrs by MTT assay | 17336522 |
| NCI | IC50 | = | 1500.0 | nM | 5.82 | Cytotoxicity against human Taxol-adriamycin-resistant NCI cells after 72 hrs by ... | 17336522 |
| NON-PROTEIN TARGET | IC50 | = | 1500.0 | nM | 5.82 | Growth inhibition of paclitaxel-resistant human NCI/ADR cells after 72 hrs by MT... | 19022679 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17542572 | 10.1021/jm061385k | Unchecked | 2 |
| 17542572 | 10.1021/jm061385k | HeLa | 1 |
| 17542572 | 10.1021/jm061385k | 1A9 | 1 |
| 17542572 | 10.1021/jm061385k | 1A9/ptx-10 | 1 |
| 17542572 | 10.1021/jm061385k | 1A9/ptx-22 | 1 |
| 17336522 | 10.1016/j.bmcl.2007.02.031 | ASPC1 | 1 |
| 17336522 | 10.1016/j.bmcl.2007.02.031 | DLD-1 | 1 |
| 17336522 | 10.1016/j.bmcl.2007.02.031 | PANC-1 | 1 |
| 17336522 | 10.1016/j.bmcl.2007.02.031 | NCI | 1 |
| 19022679 | 10.1016/j.bmc.2008.10.084 | PANC-1 | 1 |
| 19022679 | 10.1016/j.bmc.2008.10.084 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine