Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3629438

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(c1cccc(O)c1)c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3629438
Phase Preclinical
Structure Type MOL
InChI Key ZWJIJXZDRXHGET-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names

Molecular Properties

435.5
MW (Da)
5.15
ALogP
5
HBA
2
HBD
83.5
PSA (Ų)
0.41
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H17NO4S2
MW 435.53
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.07

Activity Summary

IC50 4 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
17-beta-hydroxysteroid dehydrogenase type 1
CHEMBL3181
 IC50 7.68 7.68 21.0 2
17-beta-hydroxysteroid dehydrogenase type 2
CHEMBL2789
 IC50 6.96 6.955 111.0 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 = 21.0 nM 7.68 Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelle... 26322835
17-beta-hydroxysteroid dehydrogenase type 1 IC50 = 21.0 nM 7.68 Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as su... 30645111
17-beta-hydroxysteroid dehydrogenase type 2 IC50 = 111.0 nM 6.96 Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as s... 30645111
17-beta-hydroxysteroid dehydrogenase type 2 IC50 = 112.0 nM 6.95 Inhibition of human placental microsomal 17beta HSD2 using unlabeled- and labell... 26322835

Literature References

PubMed DOI Target Context # Activities
26322835 10.1016/j.ejmech.2015.08.030 17-beta-hydroxysteroid dehydrogenase type 1 2
30645111 10.1021/acs.jmedchem.8b01493 17-beta-hydroxysteroid dehydrogenase type 1 2
26322835 10.1016/j.ejmech.2015.08.030 17-beta-hydroxysteroid dehydrogenase type 2 1
26322835 10.1016/j.ejmech.2015.08.030 Unchecked 1
30645111 10.1021/acs.jmedchem.8b01493 17-beta-hydroxysteroid dehydrogenase type 2 1
30645111 10.1021/acs.jmedchem.8b01493 Unchecked 1
30645111 10.1021/acs.jmedchem.8b01493 Estradiol 17-beta-dehydrogenase 2 1
30645111 10.1021/acs.jmedchem.8b01493 ADMET 1

Data from ChEMBL 36 via Core Engine