Compound Detail
CHEMBL2385664
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CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2[C@H](OC(C)=O)C(=O)[C@]2(C)[C@@H](c4ccc(=O)oc4)CC[C@]32O)C1
Basic Information
| ChEMBL ID | CHEMBL2385664 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZOJBTGLAMLDIDU-HVZWJKJNSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
500.6
MW (Da)
3.53
ALogP
8
HBA
1
HBD
120.1
PSA (Ų)
0.63
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.58 | 5.315 | 2617.0 | 2 |
| A549 CHEMBL392 | IC50 | 5.23 | 5.23 | 5910.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.14 | 5.14 | 7264.0 | 1 |
| SK-MEL-28 CHEMBL614919 | IC50 | 5.1 | 5.1 | 7985.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 2617.0 | nM | 5.58 | Cytotoxicity against human Hs683 cells after 3 days by MTT assay | 23706005 |
| A549 | IC50 | = | 5910.0 | nM | 5.23 | Cytotoxicity against human A549 cells after 3 days by MTT assay | 23706005 |
| MCF7 | IC50 | = | 7264.0 | nM | 5.14 | Cytotoxicity against human MCF7 cells after 3 days by MTT assay | 23706005 |
| SK-MEL-28 | IC50 | = | 7985.0 | nM | 5.1 | Cytotoxicity against human SK-MEL-28 cells after 3 days by MTT assay | 23706005 |
| NON-PROTEIN TARGET | IC50 | = | 8809.0 | nM | 5.05 | Cytotoxicity against human U373 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