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Compound Detail

CHEMBL4071588

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O=C(c1ccc(-c2ccc(O)cc2)s1)c1c(F)ccc(O)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4071588
Phase Preclinical
Structure Type MOL
InChI Key HDNHNXBACWULOX-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
1
PK Parameters
12
Publications
0
Known Names

Molecular Properties

332.3
MW (Da)
4.34
ALogP
4
HBA
2
HBD
57.5
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H10F2O3S
MW 332.33
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.45

Activity Summary

IC50 6 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
17-beta-hydroxysteroid dehydrogenase type 1
CHEMBL3181
 IC50 8.52 8.3075 3.0 4
17-beta-hydroxysteroid dehydrogenase type 2
CHEMBL2789
 IC50 7.15 7.15 71.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.08333 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
17-beta-hydroxysteroid dehydrogenase type 1 IC50 = 3.0 nM 8.52 Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in act... 27852458
17-beta-hydroxysteroid dehydrogenase type 1 IC50 = 3.1 nM 8.51 Inhibition of human placental cytosolic 17beta-HSD1 using [3H]-E1/E1 substrate a... 28406629
17-beta-hydroxysteroid dehydrogenase type 1 IC50 = 7.9 nM 8.1 Inhibition of 17beta-HSD1 in human T47D cells preincubated for 1 hr followed by ... 28406629
17-beta-hydroxysteroid dehydrogenase type 1 IC50 = 7.9 nM 8.1 Inhibition of human 17beta-HSD1 expressed in human T47D cells using [3H]E1 as su... 37369108
17-beta-hydroxysteroid dehydrogenase type 2 IC50 = 71.0 nM 7.15 Inhibition of human placental microsomal 17beta-HSD2 using [2,4,6,7-3H]-E2 as su... 27852458
17-beta-hydroxysteroid dehydrogenase type 2 IC50 = 71.3 nM 7.15 Inhibition of human placental cytosolic 17beta-HSD2 using [3H]-E2/E2 substrate a... 28406629

Literature References

PubMed DOI Target Context # Activities
28406629 10.1021/acs.jmedchem.7b00062 17-beta-hydroxysteroid dehydrogenase type 1 4
28406629 10.1021/acs.jmedchem.7b00062 Steryl-sulfatase 4
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
28406629 10.1021/acs.jmedchem.7b00062 T47D 1
28406629 10.1021/acs.jmedchem.7b00062 17-beta-hydroxysteroid dehydrogenase type 2 1
28406629 10.1021/acs.jmedchem.7b00062 Unchecked 1
37369108 10.1021/acs.jmedchem.3c00571 17-beta-hydroxysteroid dehydrogenase type 1 1
37369108 10.1021/acs.jmedchem.3c00571 Unchecked 1
37369108 10.1021/acs.jmedchem.3c00571 ADMET 1
37369108 10.1021/acs.jmedchem.3c00571 Steryl-sulfatase 1

Data from ChEMBL 36 via Core Engine