Compound Detail

CHEMBL5435635

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Cc1cc(F)cc(C)c1C(=O)c1sc2cc(F)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5435635
Phase	Preclinical
Structure Type	MOL
InChI Key	VMVZYLAEKNIDOM-BJMVGYQFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

464.5

MW (Da)

6.92

ALogP

HBA

HBD

63.6

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 1 meas. best 7.26

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	7.26	7.26	55.0	1

Parameter	Value	Units	Species
AUC	4608.0	ng.hr.mL-1	Mus musculus
AUC	4641.0	ng.hr.mL-1	Mus musculus
AUC	26611.0	ng.hr.mL-1	Mus musculus
AUC	29186.0	ng.hr.mL-1	Mus musculus
CL	11.0	mL.min-1.kg-1	Mus musculus
Cmax	9681.59	nM	Mus musculus
Cmax	11905.53	nM	Mus musculus
F	62.9	%	Mus musculus
MRT	1.04	hr	Mus musculus
MRT	6.06	hr	Mus musculus
T1/2	1.23	hr	Mus musculus
T1/2	3.13	hr	Mus musculus
Tmax	0.03	hr	Mus musculus
Tmax	0.333	hr	Mus musculus
Vd	1.132	L.kg-1	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	55.0	nM	7.26	Antiproliferative activity against human MCF7 cells assessed as cell growth inhi...	37019030

PubMed	DOI	Target Context	# Activities
37019030	10.1016/j.ejmech.2023.115324	ADMET	24
37019030	10.1016/j.ejmech.2023.115324	Unchecked	7
37019030	10.1016/j.ejmech.2023.115324	MCF7	4
37019030	10.1016/j.ejmech.2023.115324	Mus musculus	2
37019030	10.1016/j.ejmech.2023.115324	Ishikawa	1

Data from ChEMBL 36 via Core Engine