Compound Detail
CHEMBL22398
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C=C1CCC2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCC1=CCC2C(=O)c3ccccc3C(=O)C2C1
Basic Information
| ChEMBL ID | CHEMBL22398 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMDBGDFMXCMDEJ-CQPQGLCFSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
474.6
MW (Da)
6.75
ALogP
4
HBA
0
HBD
60.4
PSA (Ų)
0.36
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.68
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P388 | IC50 | = | 2100.0 | nM | 5.68 | Cytotoxic Activity against cultured cells of P-388 murine leukemia. | 11312925 |
| A549 | IC50 | = | 2100.0 | nM | 5.68 | Cytotoxic activity against cultured cells of A-549 human lung carcinoma. | 11312925 |
| SK-MEL-28 | IC50 | = | 5300.0 | nM | 5.28 | Cytotoxic activity against cultured cells of MEL-28 malign human melanoma. | 11312925 |
| HT-29 | IC50 | = | 10600.0 | nM | 4.97 | Cytotoxic activity against cultured cells of HT-29 human colon carcinoma. | 11312925 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11312925 | 10.1021/jm001048q | P388 | 1 |
| 11312925 | 10.1021/jm001048q | A549 | 1 |
| 11312925 | 10.1021/jm001048q | HT-29 | 1 |
| 11312925 | 10.1021/jm001048q | SK-MEL-28 | 1 |
Data from ChEMBL 36 via Core Engine