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Compound Detail

CHEMBL4441152

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O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)s1)c1cc(F)c(F)c(O)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4441152
Phase Preclinical
Structure Type MOL
InChI Key BKLGSTICODUCKD-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
3
PK Parameters
11
Publications
0
Known Names

Molecular Properties

507.5
MW (Da)
5.71
ALogP
5
HBA
2
HBD
83.5
PSA (Ų)
0.20
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H13F4NO4S2
MW 507.49
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.39

Activity Summary

IC50 6 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
17-beta-hydroxysteroid dehydrogenase type 2
CHEMBL2789
 IC50 8.92 8.92 1.2 2
17-beta-hydroxysteroid dehydrogenase type 1
CHEMBL3181
 IC50 8.92 8.92 1.2 2
Estradiol 17-beta-dehydrogenase 2
CHEMBL1914270
 IC50 7.56 7.56 27.3 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.5333 hr Homo sapiens
T1/2 0.4 hr Mus musculus
T1/2 0.5333 hr 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 = 1.2 nM 8.92 Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as s... 31343176
17-beta-hydroxysteroid dehydrogenase type 1 IC50 = 1.2 nM 8.92 Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as su... 31343176
17-beta-hydroxysteroid dehydrogenase type 2 IC50 = 1.2 nM 8.92 Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as s... 30645111
17-beta-hydroxysteroid dehydrogenase type 1 IC50 = 1.2 nM 8.92 Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as su... 30645111
Estradiol 17-beta-dehydrogenase 2 IC50 = 27.3 nM 7.56 Inhibition of mouse liver homogenate 17beta-HSD2 using [3H]-E2 as substrate in p... 31343176
Estradiol 17-beta-dehydrogenase 2 IC50 = 27.3 nM 7.56 Inhibition of mouse liver homogenate 17beta-HSD2 using [3H]-E2 as substrate in p... 30645111

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 ADMET 2
30645111 10.1021/acs.jmedchem.8b01493 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 No relevant target 1
30645111 10.1021/acs.jmedchem.8b01493 17-beta-hydroxysteroid dehydrogenase type 2 1
30645111 10.1021/acs.jmedchem.8b01493 Unchecked 1
30645111 10.1021/acs.jmedchem.8b01493 Estradiol 17-beta-dehydrogenase 2 1
30645111 10.1021/acs.jmedchem.8b01493 ADMET 1

Data from ChEMBL 36 via Core Engine