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Compound Detail

CHEMBL4079675

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COc1c(Cl)cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4079675
Phase Preclinical
Structure Type MOL
InChI Key NCJZQXPZUHLUSP-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

415.2
MW (Da)
5.95
ALogP
4
HBA
1
HBD
46.5
PSA (Ų)
0.54
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H10Cl2F2O3S
MW 415.24
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.69

Activity Summary

IC50 4 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
17-beta-hydroxysteroid dehydrogenase type 1
CHEMBL3181
 IC50 9.3 9.3 0.5 2
17-beta-hydroxysteroid dehydrogenase type 2
CHEMBL2789
 IC50 7.39 7.39 41.0 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 = 0.5 nM 9.3 Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in act... 27852458
17-beta-hydroxysteroid dehydrogenase type 1 IC50 = 0.5 nM 9.3 Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as su... 31176098
17-beta-hydroxysteroid dehydrogenase type 2 IC50 = 41.0 nM 7.39 Inhibition of human placental microsomal 17beta-HSD2 using [2,4,6,7-3H]-E2 as su... 27852458
17-beta-hydroxysteroid dehydrogenase type 2 IC50 = 41.1 nM 7.39 Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as s... 31176098

Literature References

PubMed DOI Target Context # Activities
27852458 10.1016/j.ejmech.2016.11.004 Salmonella typhimurium 4
27852458 10.1016/j.ejmech.2016.11.004 Unchecked 3
27852458 10.1016/j.ejmech.2016.11.004 Plasma 3
31176098 10.1016/j.ejmech.2019.05.084 17-beta-hydroxysteroid dehydrogenase type 1 2
27852458 10.1016/j.ejmech.2016.11.004 Cytochrome P450 2C9 1
31176098 10.1016/j.ejmech.2019.05.084 No relevant target 1
31176098 10.1016/j.ejmech.2019.05.084 ADMET 1
31176098 10.1016/j.ejmech.2019.05.084 Unchecked 1
31176098 10.1016/j.ejmech.2019.05.084 17-beta-hydroxysteroid dehydrogenase type 2 1
27852458 10.1016/j.ejmech.2016.11.004 Cytochrome P450 3A4 1
27852458 10.1016/j.ejmech.2016.11.004 Cytochrome P450 2D6 1
27852458 10.1016/j.ejmech.2016.11.004 Cytochrome P450 2C19 1
27852458 10.1016/j.ejmech.2016.11.004 17-beta-hydroxysteroid dehydrogenase type 1 1
27852458 10.1016/j.ejmech.2016.11.004 Cytochrome P450 2B6 1
27852458 10.1016/j.ejmech.2016.11.004 Cytochrome P450 1A2 1
27852458 10.1016/j.ejmech.2016.11.004 Nuclear receptor subfamily 1 group I member 2 1
27852458 10.1016/j.ejmech.2016.11.004 HEK293 1
27852458 10.1016/j.ejmech.2016.11.004 Estrogen receptor beta 1
27852458 10.1016/j.ejmech.2016.11.004 Estrogen receptor 1
27852458 10.1016/j.ejmech.2016.11.004 17-beta-hydroxysteroid dehydrogenase type 2 1

Data from ChEMBL 36 via Core Engine