Compound Detail
CHEMBL4519484
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Cn1cnc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cc(F)c(F)c(O)c4F)s3)c2)c1
Basic Information
| ChEMBL ID | CHEMBL4519484 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VJLGYEMMDVPWES-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
493.5
MW (Da)
4.30
ALogP
7
HBA
2
HBD
101.3
PSA (Ų)
0.31
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 17-beta-hydroxysteroid dehydrogenase type 2 CHEMBL2789 | IC50 | 8.39 | 8.39 | 4.1 | 1 |
| 17-beta-hydroxysteroid dehydrogenase type 1 CHEMBL3181 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| t1/2 | - | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 17-beta-hydroxysteroid dehydrogenase type 2 | IC50 | = | 4.1 | nM | 8.39 | Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as s... | 31343176 |
| 17-beta-hydroxysteroid dehydrogenase type 1 | IC50 | = | 21.0 | nM | 7.68 | Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as su... | 31343176 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31343176 | 10.1021/acs.jmedchem.9b00932 | 17-beta-hydroxysteroid dehydrogenase type 1 | 2 |
| 31343176 | 10.1021/acs.jmedchem.9b00932 | 17-beta-hydroxysteroid dehydrogenase type 2 | 1 |
| 31343176 | 10.1021/acs.jmedchem.9b00932 | Unchecked | 1 |
| 31343176 | 10.1021/acs.jmedchem.9b00932 | Estradiol 17-beta-dehydrogenase 2 | 1 |
| 31343176 | 10.1021/acs.jmedchem.9b00932 | ADMET | 1 |
| 31343176 | 10.1021/acs.jmedchem.9b00932 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine