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

CHEMBL4447938

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
N#Cc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cc(F)c(F)c(O)c4F)s3)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4447938
Phase Preclinical
Structure Type MOL
InChI Key KHIRYSLWKHQOIK-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
3
PK Parameters
9
Publications
0
Known Names

Molecular Properties

514.5
MW (Da)
5.44
ALogP
6
HBA
2
HBD
107.3
PSA (Ų)
0.26
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H13F3N2O4S2
MW 514.51
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.51

Activity Summary

IC50 6 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
17-beta-hydroxysteroid dehydrogenase type 2
CHEMBL2789
 IC50 8.54 7.935 2.9 2
Estradiol 17-beta-dehydrogenase 2
CHEMBL1914268
 IC50 8.0 8.0 10.0 1
17-beta-hydroxysteroid dehydrogenase type 1
CHEMBL3181
 IC50 8.0 8.0 10.1 1
Estradiol 17-beta-dehydrogenase 2
CHEMBL1914270
 IC50 7.6 7.6 25.0 1
Estradiol 17-beta-dehydrogenase 1
CHEMBL1914267
 IC50 5.88 5.88 1334.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.7 hr Homo sapiens
T1/2 2.0 hr Mus musculus
T1/2 1.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
17-beta-hydroxysteroid dehydrogenase type 2 IC50 = 2.9 nM 8.54 Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as s... 31343176
17-beta-hydroxysteroid dehydrogenase type 1 IC50 = 10.1 nM 8.0 Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as su... 31343176
Estradiol 17-beta-dehydrogenase 2 IC50 = 10.0 nM 8.0 Inhibition of rat liver homogenate 17beta-HSD2 using [3H]-E2 as substrate in pre... 31343176
Estradiol 17-beta-dehydrogenase 2 IC50 = 25.0 nM 7.6 Inhibition of mouse liver homogenate 17beta-HSD2 using [3H]-E2 as substrate in p... 31343176
17-beta-hydroxysteroid dehydrogenase type 2 IC50 = 46.3 nM 7.33 Inhibition of 17beta-HSD2 in human MDA-MB-231 cells using [3H]-E2 as substrate a... 31343176
Estradiol 17-beta-dehydrogenase 1 IC50 = 1334.0 nM 5.88 Inhibition of recombinant rat 17beta-HSD1 expressed in HEK293 cells using [3H]-E... 31343176

Literature References

PubMed DOI Target Context # Activities
31343176 10.1021/acs.jmedchem.9b00932 ADMET 5
31343176 10.1021/acs.jmedchem.9b00932 17-beta-hydroxysteroid dehydrogenase type 2 3
31343176 10.1021/acs.jmedchem.9b00932 17-beta-hydroxysteroid dehydrogenase type 1 2
31343176 10.1021/acs.jmedchem.9b00932 Unchecked 2
31343176 10.1021/acs.jmedchem.9b00932 Estradiol 17-beta-dehydrogenase 2 2
31343176 10.1021/acs.jmedchem.9b00932 Estrogen receptor 2
31343176 10.1021/acs.jmedchem.9b00932 No relevant target 1
31343176 10.1021/acs.jmedchem.9b00932 HEK293 1
31343176 10.1021/acs.jmedchem.9b00932 Estradiol 17-beta-dehydrogenase 1 1

Data from ChEMBL 36 via Core Engine