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Compound Detail

CHEMBL4513439

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O=C(c1ccc(-c2cc(NS(=O)(=O)c3ccc(F)cc3)c(F)cc2F)s1)c1cc(F)c(F)c(O)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4513439
Phase Preclinical
Structure Type MOL
InChI Key HNXVLHDEEPNFTM-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
3
PK Parameters
9
Publications
0
Known Names

Molecular Properties

543.5
MW (Da)
5.99
ALogP
5
HBA
2
HBD
83.5
PSA (Ų)
0.18
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 C23H11F6NO4S2
MW 543.47
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.26

Activity Summary

IC50 6 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
17-beta-hydroxysteroid dehydrogenase type 2
CHEMBL2789
 IC50 9.22 8.62 0.6 2
17-beta-hydroxysteroid dehydrogenase type 1
CHEMBL3181
 IC50 8.41 8.41 3.9 1
Estradiol 17-beta-dehydrogenase 2
CHEMBL1914268
 IC50 8.05 8.05 9.0 1
Estradiol 17-beta-dehydrogenase 2
CHEMBL1914270
 IC50 7.5 7.5 32.0 1
Estradiol 17-beta-dehydrogenase 1
CHEMBL1914267
 IC50 6.41 6.41 388.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.9167 hr Homo sapiens
T1/2 1.25 hr Mus musculus
T1/2 1.0 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 = 0.6 nM 9.22 Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as s... 31343176
17-beta-hydroxysteroid dehydrogenase type 1 IC50 = 3.9 nM 8.41 Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as su... 31343176
Estradiol 17-beta-dehydrogenase 2 IC50 = 9.0 nM 8.05 Inhibition of rat liver homogenate 17beta-HSD2 using [3H]-E2 as substrate in pre... 31343176
17-beta-hydroxysteroid dehydrogenase type 2 IC50 = 9.6 nM 8.02 Inhibition of 17beta-HSD2 in human MDA-MB-231 cells using [3H]-E2 as substrate a... 31343176
Estradiol 17-beta-dehydrogenase 2 IC50 = 32.0 nM 7.5 Inhibition of mouse liver homogenate 17beta-HSD2 using [3H]-E2 as substrate in p... 31343176
Estradiol 17-beta-dehydrogenase 1 IC50 = 388.0 nM 6.41 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 Estrogen receptor 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