Compound Detail
CHEMBL5282997
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C[C@H]1[C@H](OC(=O)CCC(=O)O)O[C@@H]2C[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
Basic Information
| ChEMBL ID | CHEMBL5282997 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PHHJXGOLHNDELL-YYPCTMQPSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
382.4
MW (Da)
3.06
ALogP
6
HBA
1
HBD
91.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.01
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-MEL-28 | IC50 | = | 980.0 | nM | 6.01 | Anticancer activity against human SK-MEL-28 cells assessed as reduction in cell ... | 37197457 |
| SK-MEL3 | IC50 | = | 1140.0 | nM | 5.94 | Anticancer activity against human SK-MEL3 cells assessed as reduction in cell vi... | 37197457 |
| SK-MEL3 | IC50 | = | 1600.0 | nM | 5.8 | Anticancer activity against human SK-MEL3 cells assessed as reduction in cell vi... | 37197457 |
| Unchecked | IC50 | = | 1680.0 | nM | 5.78 | Cytotoxicity against human C3PV cells assessed as reduction in cell viability in... | 37197457 |
| SK-MEL3 | IC50 | = | 3430.0 | nM | 5.46 | 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 | SK-MEL3 | 3 |
| 37197457 | 10.1021/acsmedchemlett.3c00019 | Unchecked | 2 |
| 37197457 | 10.1021/acsmedchemlett.3c00019 | SK-MEL-28 | 1 |
Data from ChEMBL 36 via Core Engine