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Compound Detail

CHEMBL4101264

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Cc1cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc(C)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4101264
Phase Preclinical
Structure Type MOL
InChI Key WWRZTYAWJIMEKC-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
1
PK Parameters
10
Publications
0
Known Names

Molecular Properties

360.4
MW (Da)
4.95
ALogP
4
HBA
2
HBD
57.5
PSA (Ų)
0.65
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H14F2O3S
MW 360.38
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.53

Activity Summary

IC50 4 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
17-beta-hydroxysteroid dehydrogenase type 1
CHEMBL3181
 IC50 9.4 9.4 0.4 2
17-beta-hydroxysteroid dehydrogenase type 2
CHEMBL2789
 IC50 8.15 8.145 7.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.08333 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
17-beta-hydroxysteroid dehydrogenase type 1 IC50 = 0.4 nM 9.4 Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in act... 27852458
17-beta-hydroxysteroid dehydrogenase type 1 IC50 = 0.4 nM 9.4 Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as su... 31176098
17-beta-hydroxysteroid dehydrogenase type 2 IC50 = 7.0 nM 8.15 Inhibition of human placental microsomal 17beta-HSD2 using [2,4,6,7-3H]-E2 as su... 27852458
17-beta-hydroxysteroid dehydrogenase type 2 IC50 = 7.3 nM 8.14 Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as s... 31176098

Literature References

PubMed DOI Target Context # Activities
31176098 10.1016/j.ejmech.2019.05.084 17-beta-hydroxysteroid dehydrogenase type 1 2
27852458 10.1016/j.ejmech.2016.11.004 17-beta-hydroxysteroid dehydrogenase type 1 1
27852458 10.1016/j.ejmech.2016.11.004 17-beta-hydroxysteroid dehydrogenase type 2 1
27852458 10.1016/j.ejmech.2016.11.004 Unchecked 1
27852458 10.1016/j.ejmech.2016.11.004 Estrogen receptor 1
27852458 10.1016/j.ejmech.2016.11.004 Estrogen receptor beta 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