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Compound Detail

CHEMBL4287575

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O=C(c1ccc(-c2cccc3[nH]ccc23)s1)c1cc(F)c(F)c(O)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4287575
Phase Preclinical
Structure Type MOL
InChI Key JHOCMAGGDWVVGZ-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
6
PK Parameters
16
Publications
0
Known Names

Molecular Properties

373.4
MW (Da)
5.25
ALogP
3
HBA
2
HBD
53.1
PSA (Ų)
0.38
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 C19H10F3NO2S
MW 373.36
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -0.57

Activity Summary

IC50 6 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
17-beta-hydroxysteroid dehydrogenase type 2
CHEMBL2789
 IC50 8.96 8.96 1.1 2
17-beta-hydroxysteroid dehydrogenase type 1
CHEMBL3181
 IC50 8.82 8.82 1.5 2
Estradiol 17-beta-dehydrogenase 2
CHEMBL1914270
 IC50 7.47 7.47 34.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 5503.0 ng.hr.mL-1 Mus musculus
Cmax 1211.0 nM Mus musculus
T1/2 0.85 hr Homo sapiens
T1/2 1.0 hr Mus musculus
T1/2 0.85 hr Homo sapiens
Tmax 2.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
17-beta-hydroxysteroid dehydrogenase type 2 IC50 = 1.1 nM 8.96 Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as s... 30480443
17-beta-hydroxysteroid dehydrogenase type 2 IC50 = 1.1 nM 8.96 Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as s... 31176098
17-beta-hydroxysteroid dehydrogenase type 1 IC50 = 1.5 nM 8.82 Inhibition of human placental cytosolic 17beta-HSD1 using [3H]-E1 as substrate a... 30480443
17-beta-hydroxysteroid dehydrogenase type 1 IC50 = 1.5 nM 8.82 Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as su... 31176098
Estradiol 17-beta-dehydrogenase 2 IC50 = 34.0 nM 7.47 Inhibition of mouse microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate a... 30480443
Estradiol 17-beta-dehydrogenase 2 IC50 = 34.0 nM 7.47 Inhibition of mouse liver homogenate 17beta-HSD2 using [3H]-E2 as substrate in p... 31176098

Literature References

PubMed DOI Target Context # Activities
30480443 10.1021/acs.jmedchem.8b01373 ADMET 4
30480443 10.1021/acs.jmedchem.8b01373 Mus musculus 4
30480443 10.1021/acs.jmedchem.8b01373 17-beta-hydroxysteroid dehydrogenase type 1 2
30480443 10.1021/acs.jmedchem.8b01373 Estradiol 17-beta-dehydrogenase 2 2
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 No relevant target 1
30480443 10.1021/acs.jmedchem.8b01373 Cytochrome P450 2D6 1
30480443 10.1021/acs.jmedchem.8b01373 Cytochrome P450 2C19 1
30480443 10.1021/acs.jmedchem.8b01373 Cytochrome P450 3A4 1
31176098 10.1016/j.ejmech.2019.05.084 17-beta-hydroxysteroid dehydrogenase type 2 1
31176098 10.1016/j.ejmech.2019.05.084 17-beta-hydroxysteroid dehydrogenase type 1 1
31176098 10.1016/j.ejmech.2019.05.084 Unchecked 1
31176098 10.1016/j.ejmech.2019.05.084 Estradiol 17-beta-dehydrogenase 2 1
31176098 10.1016/j.ejmech.2019.05.084 ADMET 1
31176098 10.1016/j.ejmech.2019.05.084 No relevant target 1

Data from ChEMBL 36 via Core Engine