Compound Detail
CHEMBL4580174
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CCCNC(=O)OCCC[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13C2=O
Basic Information
| ChEMBL ID | CHEMBL4580174 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LMYHZJPLNPMNRU-BNEUWKIESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
459.5
MW (Da)
1.57
ALogP
8
HBA
1
HBD
119.3
PSA (Ų)
0.36
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 8.08 | 8.08 | 8.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 8.4 | nM | 8.08 | Cytotoxicity against human HCT116 cells assessed as decrease in cell viability | 31121546 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31121546 | 10.1016/j.ejmech.2019.05.032 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine