Compound Detail
CHEMBL5276359
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C[C@H]1[C@H](OC(=O)CCC(=O)Oc2ccc3oc(=O)ccc3c2)O[C@@H]2C[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
Basic Information
| ChEMBL ID | CHEMBL5276359 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IQVHHGZJMPTUTK-IFHGHXSBSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
526.6
MW (Da)
4.69
ALogP
9
HBA
0
HBD
110.5
PSA (Ų)
0.24
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-MEL3 CHEMBL614920 | IC50 | 9.0 | 8.41 | 1.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-MEL3 | IC50 | = | 1.0 | nM | 9.0 | Anticancer activity against human SK-MEL3 cells assessed as reduction in cell vi... | 37197457 |
| SK-MEL3 | IC50 | = | 15.0 | nM | 7.82 | Anticancer activity against human SK-MEL3 cells assessed as reduction in cell vi... | 37197457 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37197457 | 10.1021/acsmedchemlett.3c00019 | Unchecked | 4 |
| 37197457 | 10.1021/acsmedchemlett.3c00019 | SK-MEL3 | 4 |
| 37197457 | 10.1021/acsmedchemlett.3c00019 | SK-MEL-28 | 3 |
Data from ChEMBL 36 via Core Engine