Compound Detail

CHEMBL4169784

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O=S(=O)(NCCc1c(C(c2ccccc2O)c2[nH]c3ccccc3c2CCNS(=O)(=O)c2ccc(Cl)cc2)[nH]c2ccccc12)c1ccc(Cl)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4169784
Phase	Preclinical
Structure Type	MOL
InChI Key	YVXXLODZAAHMAR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

773.8

MW (Da)

7.88

ALogP

HBA

HBD

144.2

PSA (Å²)

0.08

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aromatase CHEMBL1978	IC50	5.38	5.38	4200.0	1
HuCC-A1 CHEMBL4513129	IC50	5.11	5.11	7750.0	1
A549 CHEMBL392	IC50	5.06	5.06	8740.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aromatase	IC50	=	4200.0	nM	5.38	Inhibition of aromatase (unknown origin) using O-benzyl fluorescein benzyl ester...	29137864
HuCC-A1	IC50	=	7750.0	nM	5.11	Antiproliferative activity against human HuCCa1 cells assessed as reduction in c...	31536895
A549	IC50	=	8740.0	nM	5.06	Antiproliferative activity against human A549 cells assessed as reduction in cel...	31536895

PubMed	DOI	Target Context	# Activities
29137864	10.1016/j.ejmech.2017.10.057	Vero	1
29137864	10.1016/j.ejmech.2017.10.057	Aromatase	1
29137864	10.1016/j.ejmech.2017.10.057	Unchecked	1
31536895	10.1016/j.ejmech.2019.111691	A549	1
31536895	10.1016/j.ejmech.2019.111691	HuCC-A1	1

Data from ChEMBL 36 via Core Engine