Compound Detail
CHEMBL538135
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
CCC1=C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(CNC(=O)c5ccc6c(c5)OCO6)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL538135 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PEKYUEPDBKVYMG-NDRZNLBPSA-N |
| Parent Compound | CHEMBL1189160 |
| Active Moiety | CHEMBL1189160 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
912.1
MW (Da)
5.78
ALogP
12
HBA
3
HBD
155.1
PSA (Ų)
0.14
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.1
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 8.0 | nM | 8.1 | Cytotoxicity against human A549 cells by sulforhodamine B assay | 19499938 |
| HeLa | IC50 | = | 33.0 | nM | 7.48 | Cytotoxicity against human HeLa cells by sulforhodamine B assay | 19499938 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19499938 | 10.1021/np900157t | CCRF S-180 | 3 |
| 19499938 | 10.1021/np900157t | A549 | 1 |
| 19499938 | 10.1021/np900157t | HeLa | 1 |
Data from ChEMBL 36 via Core Engine