Compound Detail
CHEMBL3622062
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Basic Information
| ChEMBL ID | CHEMBL3622062 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | INKOOSJQIJJYGB-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
420.4
MW (Da)
2.36
ALogP
8
HBA
1
HBD
127.1
PSA (Ų)
0.51
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aromatase CHEMBL1978 | IC50 | 7.51 | 6.4067 | 31.0 | 3 |
| Steryl-sulfatase CHEMBL3559 | IC50 | 6.43 | 6.43 | 367.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aromatase | IC50 | = | 31.0 | nM | 7.51 | Inhibition of aromatase (unknown origin) expressed in JEG-3 cells | 25992880 |
| Aromatase | IC50 | = | 30.97 | nM | 7.51 | Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins fo... | 28622580 |
| Steryl-sulfatase | IC50 | = | 367.0 | nM | 6.43 | Inhibition of STS activity (unknown origin) expressed in JEG-3 cells | 25992880 |
| Aromatase | IC50 | = | 62517.27 | nM | 4.2 | Inhibition of human recombinant aromatase in JEG-3 cells using [1beta-3H]androst... | 28622580 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28622580 | 10.1016/j.ejmech.2017.05.041 | Aromatase | 2 |
| 25992880 | 10.1021/acs.jmedchem.5b00386 | Steryl-sulfatase | 1 |
| 25992880 | 10.1021/acs.jmedchem.5b00386 | Aromatase | 1 |
Data from ChEMBL 36 via Core Engine