Compound Detail
CHEMBL4470668
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N#Cc1ccc(S(=O)(=O)Nc2cc(-c3ccc(C(=O)c4cc(F)c(F)c(O)c4F)s3)c(F)cc2F)cc1
Basic Information
| ChEMBL ID | CHEMBL4470668 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NOGBQLBZUQQSFJ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
550.5
MW (Da)
5.72
ALogP
6
HBA
2
HBD
107.3
PSA (Ų)
0.18
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 17-beta-hydroxysteroid dehydrogenase type 2 CHEMBL2789 | IC50 | 8.28 | 8.28 | 5.2 | 1 |
| 17-beta-hydroxysteroid dehydrogenase type 1 CHEMBL3181 | IC50 | 7.94 | 7.94 | 11.4 | 1 |
| Estradiol 17-beta-dehydrogenase 2 CHEMBL1914270 | IC50 | 7.3 | 7.3 | 50.0 | 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 | = | 5.2 | nM | 8.28 | Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as s... | 31343176 |
| 17-beta-hydroxysteroid dehydrogenase type 1 | IC50 | = | 11.4 | nM | 7.94 | Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as su... | 31343176 |
| Estradiol 17-beta-dehydrogenase 2 | IC50 | = | 50.0 | nM | 7.3 | Inhibition of mouse liver homogenate 17beta-HSD2 using [3H]-E2 as substrate in p... | 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