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Compound Detail

CHEMBL4286251

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Cc1cc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)cc(C)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4286251
Phase Preclinical
Structure Type MOL
InChI Key BVLIRXILWDNARH-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
6
PK Parameters
12
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
5.09
ALogP
4
HBA
2
HBD
57.5
PSA (Ų)
0.49
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 C19H13F3O3S
MW 378.37
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.61

Activity Summary

IC50 5 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
17-beta-hydroxysteroid dehydrogenase type 1
CHEMBL3181
 IC50 9.05 9.05 0.9 2
17-beta-hydroxysteroid dehydrogenase type 2
CHEMBL2789
 IC50 8.89 8.89 1.3 2
Estradiol 17-beta-dehydrogenase 2
CHEMBL1914270
 IC50 7.24 7.24 58.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1428.0 ng.hr.mL-1 Mus musculus
Cmax 269.0 nM Mus musculus
T1/2 0.5333 hr Homo sapiens
T1/2 0.3 hr Mus musculus
T1/2 0.5333 hr Homo sapiens
Tmax 8.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
17-beta-hydroxysteroid dehydrogenase type 1 IC50 = 0.9 nM 9.05 Inhibition of human placental cytosolic 17beta-HSD1 using [3H]-E1 as substrate a... 30480443
17-beta-hydroxysteroid dehydrogenase type 1 IC50 = 0.9 nM 9.05 Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as su... 31176098
17-beta-hydroxysteroid dehydrogenase type 2 IC50 = 1.3 nM 8.89 Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as s... 30480443
17-beta-hydroxysteroid dehydrogenase type 2 IC50 = 1.3 nM 8.89 Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as s... 31176098
Estradiol 17-beta-dehydrogenase 2 IC50 = 58.0 nM 7.24 Inhibition of mouse microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate a... 30480443

Literature References

PubMed DOI Target Context # Activities
30480443 10.1021/acs.jmedchem.8b01373 ADMET 4
30480443 10.1021/acs.jmedchem.8b01373 Mus musculus 3
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
31176098 10.1016/j.ejmech.2019.05.084 17-beta-hydroxysteroid dehydrogenase type 1 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
31176098 10.1016/j.ejmech.2019.05.084 17-beta-hydroxysteroid dehydrogenase type 2 1
31176098 10.1016/j.ejmech.2019.05.084 Unchecked 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