Compound Detail
CHEMBL522733
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Basic Information
| ChEMBL ID | CHEMBL522733 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SLZWZNUKPMKGCR-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
324.3
MW (Da)
2.96
ALogP
6
HBA
1
HBD
65.7
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.26
Ki 1 meas. best 7.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aromatase CHEMBL1978 | Ki | 7.88 | 7.88 | 13.1 | 1 |
| Aromatase CHEMBL1978 | IC50 | 7.26 | 7.26 | 55.0 | 1 |
| Protein disulfide-isomerase CHEMBL5422 | IC50 | 6.21 | 6.21 | 620.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aromatase | Ki | = | 13.1 | nM | 7.88 | Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to... | 19072235 |
| Aromatase | IC50 | = | 55.0 | nM | 7.26 | Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to... | 19072235 |
| Protein disulfide-isomerase | IC50 | = | 620.0 | nM | 6.21 | Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed ... | 32830969 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19072235 | 10.1021/jm800945c | Aromatase | 2 |
| 32830969 | 10.1021/acs.jmedchem.0c00728 | Protein disulfide-isomerase | 1 |
| 32830969 | 10.1021/acs.jmedchem.0c00728 | U-87 MG | 1 |
Data from ChEMBL 36 via Core Engine