Compound Detail
CHEMBL5268659
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COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@@]24NC(C)=N[C@@]4(O)[C@H](C(=O)N(C)OC)[C@H]3c2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL5268659 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GEGBQVSIWBLDJE-GRNIXUCMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
559.6
MW (Da)
3.34
ALogP
9
HBA
2
HBD
111.1
PSA (Ų)
0.42
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NIH3T3 CHEMBL614822 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NIH3T3 | IC50 | = | 2.0 | nM | 8.7 | Cytotoxicity against mouse NIH/3T3 cells assessed as reduction in cell viability... | 33592144 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33592144 | 10.1021/acs.jmedchem.0c01746 | NIH3T3 | 1 |
Data from ChEMBL 36 via Core Engine