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Compound Detail

CHEMBL3629587

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O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3C(F)(F)F)c2)s1)c1c(F)ccc(O)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3629587
Phase Preclinical
Structure Type MOL
InChI Key XPRMXEDUCYZGTN-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

539.5
MW (Da)
6.45
ALogP
5
HBA
2
HBD
83.5
PSA (Ų)
0.22
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H14F5NO4S2
MW 539.50
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.41

Activity Summary

IC50 6 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
17-beta-hydroxysteroid dehydrogenase type 1
CHEMBL3181
 IC50 8.7 8.7 2.0 1
17-beta-hydroxysteroid dehydrogenase type 2
CHEMBL2789
 IC50 8.22 8.22 6.0 1
Estradiol 17-beta-dehydrogenase 2
CHEMBL1914270
 IC50 7.7 7.7 20.0 1
Estradiol 17-beta-dehydrogenase 2
CHEMBL1914268
 IC50 7.31 7.31 49.0 1
Estradiol 17-beta-dehydrogenase 1
CHEMBL1914267
 IC50 7.01 7.01 97.0 1
17-beta-hydroxysteroid dehydrogenase type 1
CHEMBL1914269
 IC50 6.6 6.6 250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
17-beta-hydroxysteroid dehydrogenase type 1 IC50 = 2.0 nM 8.7 Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelle... 26322835
17-beta-hydroxysteroid dehydrogenase type 2 IC50 = 6.0 nM 8.22 Inhibition of human placental microsomal 17beta HSD2 using unlabeled- and labell... 26322835
Estradiol 17-beta-dehydrogenase 2 IC50 = 20.0 nM 7.7 Inhibition of mouse liver microsomal 17beta HSD2 using unlabeled- and labelled [... 26322835
Estradiol 17-beta-dehydrogenase 2 IC50 = 49.0 nM 7.31 Inhibition of rat liver microsomal 17beta HSD2 using unlabeled- and labelled [2,... 26322835
Estradiol 17-beta-dehydrogenase 1 IC50 = 97.0 nM 7.01 Inhibition of recombinant rat 17beta HSD1 expressed in HEK293 cells using unlabe... 26322835
17-beta-hydroxysteroid dehydrogenase type 1 IC50 = 250.0 nM 6.6 Inhibition of recombinant mouse 17beta HSD1 expressed in HEK293 cells using unla... 26322835

Literature References

PubMed DOI Target Context # Activities
26322835 10.1016/j.ejmech.2015.08.030 Estradiol 17-beta-dehydrogenase 2 3
26322835 10.1016/j.ejmech.2015.08.030 17-beta-hydroxysteroid dehydrogenase type 1 2
26322835 10.1016/j.ejmech.2015.08.030 Estradiol 17-beta-dehydrogenase 1 2
26322835 10.1016/j.ejmech.2015.08.030 17-beta-hydroxysteroid dehydrogenase type 2 1
26322835 10.1016/j.ejmech.2015.08.030 Unchecked 1

Data from ChEMBL 36 via Core Engine