Compound Detail
CHEMBL4159550
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COc1ccc(S(=O)(=O)NCCc2c(C3(c4[nH]c5ccccc5c4CCNS(=O)(=O)c4ccc(OC)cc4)C(=O)Nc4ccccc43)[nH]c3ccccc23)cc1
Basic Information
| ChEMBL ID | CHEMBL4159550 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXUYIKMDAXDXOQ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
789.9
MW (Da)
5.99
ALogP
7
HBA
5
HBD
171.5
PSA (Ų)
0.09
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aromatase CHEMBL1978 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aromatase | IC50 | = | 2800.0 | nM | 5.55 | Inhibition of aromatase (unknown origin) using O-benzyl fluorescein benzyl ester... | 29137864 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29137864 | 10.1016/j.ejmech.2017.10.057 | Vero | 1 |
| 29137864 | 10.1016/j.ejmech.2017.10.057 | Aromatase | 1 |
| 29137864 | 10.1016/j.ejmech.2017.10.057 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine