Compound Detail
CHEMBL447802
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CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCCCC(O)CCCCCCC2=C[C@H](C)OC2=O)O1
Basic Information
| ChEMBL ID | CHEMBL447802 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JHKNWORCLXKZFL-GCIOFLGLSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
580.9
MW (Da)
8.09
ALogP
6
HBA
3
HBD
96.2
PSA (Ų)
0.07
QED
2
Ro5 Violations
26
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.08 | 7.29 | 8.3 | 2 |
| MCF7 CHEMBL387 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
| SGC-7901 CHEMBL614909 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
| HeLa CHEMBL399 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 8.3 | nM | 8.08 | Cytotoxicity against human SMMC-7541 cells after 72 hrs by MTT assay | 19285863 |
| MCF7 | IC50 | = | 37.0 | nM | 7.43 | Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay | 19285863 |
| SGC-7901 | IC50 | = | 230.0 | nM | 6.64 | Cytotoxicity against human SGC7901 cells after 72 hrs by MTT assay | 19285863 |
| NON-PROTEIN TARGET | IC50 | = | 320.0 | nM | 6.5 | Cytotoxicity against human A-5408 cells after 72 hrs by MTT assay | 19285863 |
| HeLa | IC50 | = | 1000.0 | nM | 6.0 | Cytotoxicity against human HeLa cells after 72 hrs by MTT assay | 19285863 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22446092 | 10.1016/j.bmcl.2012.02.109 | NON-PROTEIN TARGET | 3 |
| 22446092 | 10.1016/j.bmcl.2012.02.109 | CCRF S-180 | 3 |
| 19285863 | 10.1016/j.bmcl.2009.02.105 | NON-PROTEIN TARGET | 2 |
| 19285863 | 10.1016/j.bmcl.2009.02.105 | HeLa | 1 |
| 19285863 | 10.1016/j.bmcl.2009.02.105 | SGC-7901 | 1 |
| 19285863 | 10.1016/j.bmcl.2009.02.105 | MCF7 | 1 |
| 10096871 | 10.1021/np980406d | PC-3 | 1 |
| 10096871 | 10.1021/np980406d | MIA PaCa-2 | 1 |
| 10096871 | 10.1021/np980406d | Artemia | 1 |
| 10096871 | 10.1021/np980406d | A549 | 1 |
| 10096871 | 10.1021/np980406d | MCF7 | 1 |
| 10096871 | 10.1021/np980406d | HT-29 | 1 |
| 10096871 | 10.1021/np980406d | A498 | 1 |
Data from ChEMBL 36 via Core Engine