Compound Detail
CHEMBL459221
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C=C/C=C\[C@H](C)[C@@H]1OC(=O)CC/C=C/[C@@H](C)[C@@H](O)C[C@H](O)/C=C\[C@H](C)[C@H](O)[C@@H](C)C[C@@H](C)CC[C@@H](O)[C@@H]1C
Basic Information
| ChEMBL ID | CHEMBL459221 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WTQJWQBSRLCJQM-SBZNQTHYSA-N |
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
534.8
MW (Da)
5.37
ALogP
6
HBA
4
HBD
107.2
PSA (Ų)
0.22
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DLD-1 CHEMBL614285 | IC50 | 7.66 | 7.66 | 22.0 | 2 |
| PANC-1 CHEMBL614139 | IC50 | 7.38 | 7.38 | 42.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.18 | 7.18 | 66.0 | 1 |
| NCI/ADR-RES CHEMBL613829 | IC50 | 7.18 | 7.18 | 66.0 | 1 |
| ASPC1 CHEMBL612588 | IC50 | 7.03 | 7.03 | 94.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DLD-1 | IC50 | = | 22.0 | nM | 7.66 | Growth inhibition of human DLD1 cells after 72 hrs by MTT assay | 19022679 |
| DLD-1 | IC50 | = | 22.0 | nM | 7.66 | Cytotoxicity against taxol-sensitive human DLD1 cells after 72 hrs by MTT assay | 18951787 |
| PANC-1 | IC50 | = | 42.0 | nM | 7.38 | Growth inhibition of human PANC1 cells after 72 hrs by MTT assay | 19022679 |
| PANC-1 | IC50 | = | 42.0 | nM | 7.38 | Cytotoxicity against taxol-sensitive human PANC1 cells after 72 hrs by MTT assay | 18951787 |
| NON-PROTEIN TARGET | IC50 | = | 66.0 | nM | 7.18 | Growth inhibition of paclitaxel-resistant human NCI/ADR cells after 72 hrs by MT... | 19022679 |
| NCI/ADR-RES | IC50 | = | 66.0 | nM | 7.18 | Cytotoxicity against taxol-resistant human NCI/ADR-RES cells after 72 hrs by MTT... | 18951787 |
| ASPC1 | IC50 | = | 94.0 | nM | 7.03 | Growth inhibition of human AsPC1 cells after 72 hrs by MTT assay | 19022679 |
| ASPC1 | IC50 | = | 94.0 | nM | 7.03 | Cytotoxicity against taxol-sensitive human AsPC1 cells after 72 hrs by MTT assay | 18951787 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19022679 | 10.1016/j.bmc.2008.10.084 | PANC-1 | 4 |
| 18951787 | 10.1016/j.bmcl.2008.09.109 | PANC-1 | 3 |
| 19022679 | 10.1016/j.bmc.2008.10.084 | ASPC1 | 1 |
| 19022679 | 10.1016/j.bmc.2008.10.084 | DLD-1 | 1 |
| 19022679 | 10.1016/j.bmc.2008.10.084 | NON-PROTEIN TARGET | 1 |
| 18951787 | 10.1016/j.bmcl.2008.09.109 | ASPC1 | 1 |
| 18951787 | 10.1016/j.bmcl.2008.09.109 | DLD-1 | 1 |
| 18951787 | 10.1016/j.bmcl.2008.09.109 | NCI/ADR-RES | 1 |
Data from ChEMBL 36 via Core Engine