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Compound Detail

CHEMBL4092593

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O=C(c1ccc(-c2ccc(F)cc2F)s1)c1cc(F)c(F)c(O)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4092593
Phase Preclinical
Structure Type MOL
InChI Key QVHCDCUIBFYPSB-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

370.3
MW (Da)
5.05
ALogP
3
HBA
1
HBD
37.3
PSA (Ų)
0.40
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H7F5O2S
MW 370.30
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.89

Activity Summary

IC50 4 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
17-beta-hydroxysteroid dehydrogenase type 2
CHEMBL2789
 IC50 8.85 8.85 1.4 2
17-beta-hydroxysteroid dehydrogenase type 1
CHEMBL3181
 IC50 8.15 8.145 7.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
17-beta-hydroxysteroid dehydrogenase type 2 IC50 = 1.4 nM 8.85 Inhibition of human placental microsomal 17beta-HSD2 using [2,4,6,7-3H]-E2 as su... 27852458
17-beta-hydroxysteroid dehydrogenase type 2 IC50 = 1.4 nM 8.85 Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as s... 30480443
17-beta-hydroxysteroid dehydrogenase type 1 IC50 = 7.0 nM 8.15 Inhibition of human placental cytosolic 17beta-HSD1 using [3H]-E1 as substrate a... 30480443
17-beta-hydroxysteroid dehydrogenase type 1 IC50 = 7.2 nM 8.14 Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in act... 27852458

Literature References

PubMed DOI Target Context # Activities
30480443 10.1021/acs.jmedchem.8b01373 17-beta-hydroxysteroid dehydrogenase type 1 2
27852458 10.1016/j.ejmech.2016.11.004 17-beta-hydroxysteroid dehydrogenase type 1 1
27852458 10.1016/j.ejmech.2016.11.004 17-beta-hydroxysteroid dehydrogenase type 2 1
27852458 10.1016/j.ejmech.2016.11.004 Unchecked 1
30480443 10.1021/acs.jmedchem.8b01373 17-beta-hydroxysteroid dehydrogenase type 2 1
30480443 10.1021/acs.jmedchem.8b01373 Unchecked 1
30480443 10.1021/acs.jmedchem.8b01373 Estradiol 17-beta-dehydrogenase 2 1

Data from ChEMBL 36 via Core Engine