Compound Detail
CHEMBL4101112
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
CC(C)[C@@]12C[C@@H](OC(=O)CO)[C@@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@@H]2OC(=O)c1ccc(Cl)cc1Cl
Basic Information
| ChEMBL ID | CHEMBL4101112 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MTBJHTZWIVBPRF-LPYYCBIVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
485.4
MW (Da)
4.67
ALogP
6
HBA
1
HBD
82.1
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A498 CHEMBL614516 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A498 | IC50 | = | 280.0 | nM | 6.55 | Cytotoxicity against human A498 cells assessed as reduction in cell viability | 28170253 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28170253 | 10.1021/acs.jnatprod.6b01167 | A498 | 1 |
Data from ChEMBL 36 via Core Engine