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Compound Detail

CHEMBL4441313

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O=C(c1ccc(-c2ccccc2NS(=O)(=O)c2ccc(Cl)nc2)s1)c1cc(F)c(F)c(O)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4441313
Phase Preclinical
Structure Type MOL
InChI Key ZDKXTKFNOBVVDR-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
3
PK Parameters
8
Publications
0
Known Names

Molecular Properties

524.9
MW (Da)
5.62
ALogP
6
HBA
2
HBD
96.4
PSA (Ų)
0.19
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 C22H12ClF3N2O4S2
MW 524.93
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.45

Activity Summary

IC50 6 meas. best 8.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
17-beta-hydroxysteroid dehydrogenase type 2
CHEMBL2789
 IC50 8.08 7.57 8.4 2
17-beta-hydroxysteroid dehydrogenase type 1
CHEMBL3181
 IC50 7.76 7.76 17.2 1
Estradiol 17-beta-dehydrogenase 2
CHEMBL1914270
 IC50 7.34 7.34 46.0 1
Estradiol 17-beta-dehydrogenase 2
CHEMBL1914268
 IC50 7.3 7.3 50.0 1
Estradiol 17-beta-dehydrogenase 1
CHEMBL1914267
 IC50 6.46 6.46 350.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 2.417 hr Homo sapiens
T1/2 1.25 hr Mus musculus
T1/2 2.533 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
17-beta-hydroxysteroid dehydrogenase type 2 IC50 = 8.4 nM 8.08 Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as s... 31343176
17-beta-hydroxysteroid dehydrogenase type 1 IC50 = 17.2 nM 7.76 Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as su... 31343176
Estradiol 17-beta-dehydrogenase 2 IC50 = 46.0 nM 7.34 Inhibition of mouse liver homogenate 17beta-HSD2 using [3H]-E2 as substrate in p... 31343176
Estradiol 17-beta-dehydrogenase 2 IC50 = 50.0 nM 7.3 Inhibition of rat liver homogenate 17beta-HSD2 using [3H]-E2 as substrate in pre... 31343176
17-beta-hydroxysteroid dehydrogenase type 2 IC50 = 87.2 nM 7.06 Inhibition of 17beta-HSD2 in human MDA-MB-231 cells using [3H]-E2 as substrate a... 31343176
Estradiol 17-beta-dehydrogenase 1 IC50 = 350.0 nM 6.46 Inhibition of recombinant rat 17beta-HSD1 expressed in HEK293 cells using [3H]-E... 31343176

Literature References

PubMed DOI Target Context # Activities
31343176 10.1021/acs.jmedchem.9b00932 ADMET 4
31343176 10.1021/acs.jmedchem.9b00932 17-beta-hydroxysteroid dehydrogenase type 2 3
31343176 10.1021/acs.jmedchem.9b00932 17-beta-hydroxysteroid dehydrogenase type 1 2
31343176 10.1021/acs.jmedchem.9b00932 Unchecked 2
31343176 10.1021/acs.jmedchem.9b00932 Estradiol 17-beta-dehydrogenase 2 2
31343176 10.1021/acs.jmedchem.9b00932 No relevant target 1
31343176 10.1021/acs.jmedchem.9b00932 HEK293 1
31343176 10.1021/acs.jmedchem.9b00932 Estradiol 17-beta-dehydrogenase 1 1

Data from ChEMBL 36 via Core Engine