Compound Detail
CHEMBL2069030
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C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@@]43C=O)[C@]13O[C@@H]3C[C@@H]2c1ccc(=O)oc1
Basic Information
| ChEMBL ID | CHEMBL2069030 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LFLJTMIVTFTLOA-RLKKFORUSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
398.5
MW (Da)
3.44
ALogP
5
HBA
1
HBD
80.0
PSA (Ų)
0.61
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.82 | 4.7 | 15225.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 15225.0 | nM | 4.82 | Cytotoxicity against human CNE1 cells assessed as growth inhibition after 48 hrs... | 23799775 |
| NON-PROTEIN TARGET | IC50 | = | 26470.0 | nM | 4.58 | Cytotoxicity against human CNE2Z cells assessed as growth inhibition after 48 hr... | 23799775 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12459012 | 10.1021/jm0202066 | Unchecked | 2 |
| 23799775 | 10.1021/jm400881m | HepG2 | 2 |
| 23799775 | 10.1021/jm400881m | NON-PROTEIN TARGET | 2 |
| 23799775 | 10.1021/jm400881m | CCRF S-180 | 1 |
| 23799775 | 10.1021/jm400881m | H22 | 1 |
Data from ChEMBL 36 via Core Engine