Compound Detail

CHEMBL4450450

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CS(=O)(=O)Nc1cccc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4450450
Phase	Preclinical
Structure Type	MOL
InChI Key	OGYFEKDOKSVIOK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

427.4

MW (Da)

4.14

ALogP

HBA

HBD

83.5

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 8.44

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
17-beta-hydroxysteroid dehydrogenase type 2 CHEMBL2789	IC50	8.44	8.44	3.6	1
17-beta-hydroxysteroid dehydrogenase type 1 CHEMBL3181	IC50	8.0	8.0	10.0	1

Parameter	Value	Units	Species
T1/2	0.4167	hr	Homo sapiens
T1/2	1.133	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
17-beta-hydroxysteroid dehydrogenase type 2	IC50	=	3.6	nM	8.44	Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as s...	31343176
17-beta-hydroxysteroid dehydrogenase type 1	IC50	=	10.0	nM	8.0	Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as su...	31343176

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

Data from ChEMBL 36 via Core Engine