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Compound Detail

CHEMBL1650658

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CS(=O)(=O)Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1650658
Phase Preclinical
Structure Type MOL
InChI Key FRZBNIHVXARHST-UHFFFAOYSA-N
7
Targets
12
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

405.5
MW (Da)
4.96
ALogP
4
HBA
3
HBD
86.6
PSA (Ų)
0.45
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H19NO4S
MW 405.48
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.22

Activity Summary

IC50 12 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
17-beta-hydroxysteroid dehydrogenase type 1
CHEMBL3181
 IC50 7.82 7.5367 15.0 3
17-beta-hydroxysteroid dehydrogenase type 2
CHEMBL2789
 IC50 6.39 6.33 403.0 2
Cytochrome P450 2C19
CHEMBL3622
 IC50 6.17 6.17 680.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.97 5.97 1070.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.9 5.9 1250.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 4.98 4.98 10400.0 2
Cytochrome P450 2D6
CHEMBL289
 IC50 4.4 4.4 40000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
17-beta-hydroxysteroid dehydrogenase type 1 IC50 = 15.0 nM 7.82 Displacement of [3H]E1 from human placental 17beta-HSD1 after 10 mins by fluid s... 21189020
17-beta-hydroxysteroid dehydrogenase type 1 IC50 = 23.0 nM 7.64 Radioactivity Assay: The determination of IC50 values was performed with enzyme ... -
17-beta-hydroxysteroid dehydrogenase type 1 IC50 = 71.0 nM 7.15 Displacement of [3H]E1 from 17beta-HSD1 in human T47D cells after 10 mins by flu... 21189020
17-beta-hydroxysteroid dehydrogenase type 2 IC50 = 403.0 nM 6.39 Displacement of [3H]E2 from human placental 17beta-HSD2 after 10 mins by fluid s... 21189020
17-beta-hydroxysteroid dehydrogenase type 2 IC50 = 540.0 nM 6.27 Radioactivity Assay: The determination of IC50 values was performed with enzyme ... -
Cytochrome P450 2C19 IC50 = 680.0 nM 6.17 Inhibition Assay: Inhibition assay using P450 CYP enzymes. -
Cytochrome P450 3A4 IC50 = 1070.0 nM 5.97 Inhibition Assay: Inhibition assay using P450 CYP enzymes. -
Cytochrome P450 2C9 IC50 = 1250.0 nM 5.9 Inhibition Assay: Inhibition assay using P450 CYP enzymes. -
Cytochrome P450 1A2 IC50 = 10450.0 nM 4.98 Inhibition Assay: Inhibition assay using P450 CYP enzymes. -
Cytochrome P450 1A2 IC50 = 10400.0 nM 4.98 Inhibition Assay: Inhibition assay using P450 CYP enzymes. -
Cytochrome P450 2D6 IC50 = 40000.0 nM 4.4 Inhibition Assay: Inhibition assay using P450 CYP enzymes. -
Cytochrome P450 2D6 IC50 = 40000.0 nM 4.4 Inhibition Assay: Inhibition assay using P450 CYP enzymes. -

Literature References

PubMed DOI Target Context # Activities
21189020 10.1021/jm1009082 17-beta-hydroxysteroid dehydrogenase type 1 4
21189020 10.1021/jm1009082 17-beta-hydroxysteroid dehydrogenase type 2 3
21189020 10.1021/jm1009082 Liver microsomes 1
21189020 10.1021/jm1009082 Caco-2 1
21189020 10.1021/jm1009082 Estrogen receptor beta 1
21189020 10.1021/jm1009082 Estrogen receptor 1
21189020 10.1021/jm1009082 Unchecked 1

Data from ChEMBL 36 via Core Engine