Compound Detail
CHEMBL592131
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Basic Information
| ChEMBL ID | CHEMBL592131 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZUTFDMVDCHXOFA-UHFFFAOYSA-N |
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
389.8
MW (Da)
2.10
ALogP
7
HBA
1
HBD
123.9
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 9.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aromatase CHEMBL1978 | IC50 | 9.92 | 9.5067 | 0.1 | 3 |
| Steryl-sulfatase CHEMBL3559 | IC50 | 8.26 | 8.26 | 5.5 | 3 |
| Carbonic anhydrase 2 CHEMBL205 | IC50 | 7.07 | 7.07 | 86.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aromatase | IC50 | = | 0.12 | nM | 9.92 | Inhibition of aromatase (unknown origin) expressed in JEG-3 cells | 25992880 |
| Aromatase | IC50 | = | 0.5 | nM | 9.3 | Inhibition of aromatase in human JEG3 cells by scintillation spectrometry | 20148564 |
| Aromatase | IC50 | = | 0.5 | nM | 9.3 | Inhibition of aromatase in human JEG-3 cells using [1beta-3H]androstenedione aft... | 24900302 |
| Steryl-sulfatase | IC50 | = | 5.5 | nM | 8.26 | Inhibition of steroid sulfatase in human JEG3 cells by scintillation spectrometr... | 20148564 |
| Steryl-sulfatase | IC50 | = | 5.5 | nM | 8.26 | Inhibition of steroid sulfatase in human JEG-3 cells using [6,7-3H]E1S after 1 h... | 24900302 |
| Steryl-sulfatase | IC50 | = | 5.5 | nM | 8.26 | Inhibition of STS activity (unknown origin) expressed in JEG-3 cells | 25992880 |
| Carbonic anhydrase 2 | IC50 | = | 86.0 | nM | 7.07 | Inhibition of human CA2 by colorimetric assay | 20148564 |
| Carbonic anhydrase 2 | IC50 | = | 86.0 | nM | 7.07 | Inhibition of carbonic anhydrase 2 (unknown origin) | 25992880 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20148564 | 10.1021/jm901705h | Rattus norvegicus | 4 |
| 20148564 | 10.1021/jm901705h | Aromatase | 1 |
| 20148564 | 10.1021/jm901705h | Steryl-sulfatase | 1 |
| 20148564 | 10.1021/jm901705h | Carbonic anhydrase 2 | 1 |
| 24900302 | 10.1021/ml100273k | Aromatase | 1 |
| 24900302 | 10.1021/ml100273k | Steryl-sulfatase | 1 |
| 25992880 | 10.1021/acs.jmedchem.5b00386 | Carbonic anhydrase 2 | 1 |
| 25992880 | 10.1021/acs.jmedchem.5b00386 | Steryl-sulfatase | 1 |
| 25992880 | 10.1021/acs.jmedchem.5b00386 | Aromatase | 1 |
Data from ChEMBL 36 via Core Engine