Compound Detail
CHEMBL4285743
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O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3OC(F)(F)F)c2)s1)c1cc(F)c(F)c(O)c1F
Basic Information
| ChEMBL ID | CHEMBL4285743 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RKOXKEAQCMCSPB-UHFFFAOYSA-N |
4
Targets
13
Activities
1
Assay Types
10
PK Parameters
20
Publications
0
Known Names
Molecular Properties
573.5
MW (Da)
6.47
ALogP
6
HBA
2
HBD
92.7
PSA (Ų)
0.15
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 13 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 17-beta-hydroxysteroid dehydrogenase type 2 CHEMBL2789 | IC50 | 8.7 | 8.684 | 2.0 | 5 |
| 17-beta-hydroxysteroid dehydrogenase type 1 CHEMBL3181 | IC50 | 8.22 | 8.22 | 6.0 | 3 |
| Estradiol 17-beta-dehydrogenase 2 CHEMBL1914270 | IC50 | 7.61 | 7.6025 | 24.5 | 4 |
| 17-beta-hydroxysteroid dehydrogenase type 1 CHEMBL1914269 | IC50 | 5.75 | 5.75 | 1764.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 434.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 252.0 | nM | Mus musculus |
| T1/2 | 1.0 | hr | Homo sapiens |
| T1/2 | 0.7667 | hr | Mus musculus |
| T1/2 | 0.7667 | hr | Mus musculus |
| T1/2 | 1.0 | hr | Homo sapiens |
| T1/2 | 1.0 | hr | Homo sapiens |
| T1/2 | 0.7667 | hr | Mus musculus |
| T1/2 | 1.0 | hr | Homo sapiens |
| Tmax | 2.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine