Compound Detail
CHEMBL3593388
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CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)[C@@]1(CC=C(C)C)C(=O)c1c2oc2cc(O)c(O)cc2c1=O
Basic Information
| ChEMBL ID | CHEMBL3593388 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FYLGKUMBFTYCET-VWXHZLQRSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
600.8
MW (Da)
9.04
ALogP
6
HBA
2
HBD
104.8
PSA (Ų)
0.17
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 3000.0 | nM | 5.52 | Cytotoxicity against human HCT116 cells after 72 hrs by MTS assay | 26221771 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26221771 | 10.1021/acs.jnatprod.5b00239 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine