Compound Detail

CHEMBL5430117

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Clc1ccc(Cn2nnc(-c3cn(Cc4ccccc4)c4ccccc34)n2)cc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5430117
Phase	Preclinical
Structure Type	MOL
InChI Key	LVKBHMSSDATROY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

434.3

MW (Da)

5.70

ALogP

HBA

HBD

48.5

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 8.23

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Estrogen receptor CHEMBL206	IC50	8.23	8.23	5.8	1
MCF7 CHEMBL387	IC50	5.1	5.1	7950.0	1
T47D CHEMBL614361	IC50	5.0	5.0	10000.0	1
MDA-MB-231 CHEMBL400	IC50	4.71	4.71	19400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Estrogen receptor	IC50	=	5.826	nM	8.23	Displacement of fluorochrome-tagged estrogen from human recombinant estrogen rec...	38665833
MCF7	IC50	=	7950.0	nM	5.1	Antiproliferative activity against human MCF7 cells assessed as inhibition of ce...	38665833
T47D	IC50	=	10000.0	nM	5.0	Antiproliferative activity against human T47D cells assessed as inhibition of ce...	38665833
MDA-MB-231	IC50	=	19400.0	nM	4.71	Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition...	38665833

PubMed	DOI	Target Context	# Activities
38665833	10.1039/d3md00730h	Estrogen receptor	3
38665833	10.1039/d3md00730h	T47D	1
38665833	10.1039/d3md00730h	MCF7	1
38665833	10.1039/d3md00730h	MDA-MB-231	1
38665833	10.1039/d3md00730h	HEK293	1

Data from ChEMBL 36 via Core Engine