Compound Detail
CHEMBL2385659
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C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
Basic Information
| ChEMBL ID | CHEMBL2385659 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QEEBRPGZBVVINN-IGUPHWHTSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
386.5
MW (Da)
4.24
ALogP
4
HBA
2
HBD
70.7
PSA (Ų)
0.76
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.68 | 7.06 | 21.0 | 2 |
| A549 CHEMBL392 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 7.17 | 7.17 | 67.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.37 | 6.37 | 428.0 | 1 |
| SK-MEL-28 CHEMBL614919 | IC50 | 6.33 | 6.33 | 463.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 21.0 | nM | 7.68 | Cytotoxicity against human Hs683 cells after 3 days by MTT assay | 23706005 |
| A549 | IC50 | = | 22.0 | nM | 7.66 | Cytotoxicity against human A549 cells after 3 days by MTT assay | 23706005 |
| PC-3 | IC50 | = | 67.0 | nM | 7.17 | Cytotoxicity against human PC3 cells after 3 days by MTT assay | 23706005 |
| NON-PROTEIN TARGET | IC50 | = | 362.0 | nM | 6.44 | Cytotoxicity against human U373 cells after 3 days by MTT assay | 23706005 |
| MCF7 | IC50 | = | 428.0 | nM | 6.37 | Cytotoxicity against human MCF7 cells after 3 days by MTT assay | 23706005 |
| SK-MEL-28 | IC50 | = | 463.0 | nM | 6.33 | Cytotoxicity against human SK-MEL-28 cells after 3 days by MTT assay | 23706005 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23706005 | 10.1021/np400034d | NON-PROTEIN TARGET | 3 |
| 23706005 | 10.1021/np400034d | B16-F10 | 1 |
| 23706005 | 10.1021/np400034d | SK-MEL-28 | 1 |
| 23706005 | 10.1021/np400034d | A549 | 1 |
| 23706005 | 10.1021/np400034d | PC-3 | 1 |
| 23706005 | 10.1021/np400034d | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine