Compound Detail
CHEMBL2385661
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C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C=O)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1
Basic Information
| ChEMBL ID | CHEMBL2385661 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | STSJQAAJJHGCMJ-XZOYFZSUSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
400.5
MW (Da)
3.42
ALogP
5
HBA
2
HBD
87.7
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.4 | 7.305 | 40.0 | 2 |
| A549 CHEMBL392 | IC50 | 7.29 | 7.29 | 51.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.56 | 6.56 | 278.0 | 1 |
| SK-MEL-28 CHEMBL614919 | IC50 | 6.47 | 6.47 | 336.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.61 | 5.61 | 2431.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 40.0 | nM | 7.4 | Cytotoxicity against human Hs683 cells after 3 days by MTT assay | 23706005 |
| A549 | IC50 | = | 51.0 | nM | 7.29 | Cytotoxicity against human A549 cells after 3 days by MTT assay | 23706005 |
| NON-PROTEIN TARGET | IC50 | = | 62.0 | nM | 7.21 | Cytotoxicity against human U373 cells after 3 days by MTT assay | 23706005 |
| MCF7 | IC50 | = | 278.0 | nM | 6.56 | Cytotoxicity against human MCF7 cells after 3 days by MTT assay | 23706005 |
| SK-MEL-28 | IC50 | = | 336.0 | nM | 6.47 | Cytotoxicity against human SK-MEL-28 cells after 3 days by MTT assay | 23706005 |
| PC-3 | IC50 | = | 2431.0 | nM | 5.61 | Cytotoxicity against human PC3 cells after 3 days by MTT assay | 23706005 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23706005 | 10.1021/np400034d | NON-PROTEIN TARGET | 3 |
| 33478223 | 10.1021/acs.jnatprod.0c01079 | MDA-MB-468 | 1 |
| 23706005 | 10.1021/np400034d | B16-F10 | 1 |
| 33478223 | 10.1021/acs.jnatprod.0c01079 | NCI-H522 | 1 |
| 33478223 | 10.1021/acs.jnatprod.0c01079 | NCI-H460 | 1 |
| 33478223 | 10.1021/acs.jnatprod.0c01079 | NCI-H322M | 1 |
| 33478223 | 10.1021/acs.jnatprod.0c01079 | NCI-H23 | 1 |
| 33478223 | 10.1021/acs.jnatprod.0c01079 | NCI-H226 | 1 |
| 33478223 | 10.1021/acs.jnatprod.0c01079 | HOP-92 | 1 |
| 33478223 | 10.1021/acs.jnatprod.0c01079 | HOP-62 | 1 |
| 33478223 | 10.1021/acs.jnatprod.0c01079 | A549 | 1 |
| 33478223 | 10.1021/acs.jnatprod.0c01079 | U-251 | 1 |
| 33478223 | 10.1021/acs.jnatprod.0c01079 | SNB-75 | 1 |
| 33478223 | 10.1021/acs.jnatprod.0c01079 | SNB-19 | 1 |
| 33478223 | 10.1021/acs.jnatprod.0c01079 | SF-539 | 1 |
| 33478223 | 10.1021/acs.jnatprod.0c01079 | SF-295 | 1 |
| 33478223 | 10.1021/acs.jnatprod.0c01079 | SF-268 | 1 |
| 23706005 | 10.1021/np400034d | MCF7 | 1 |
| 23706005 | 10.1021/np400034d | PC-3 | 1 |
| 23706005 | 10.1021/np400034d | A549 | 1 |
Data from ChEMBL 36 via Core Engine