Compound Detail

CHEMBL5414752

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Cc1ccc(C2CC(c3ccc(F)cc3)=NN2C(=O)CN2C(=O)CCC2=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5414752
Phase	Preclinical
Structure Type	MOL
InChI Key	FAWZLBPDGPRCNQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

393.4

MW (Da)

2.96

ALogP

HBA

HBD

70.0

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 7.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	7.16	6.635	70.0	2
HT-29 CHEMBL384	IC50	6.04	6.04	920.0	2
K562 CHEMBL385	IC50	4.33	4.33	47250.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	70.0	nM	7.16	Anticancer activity against human MCF7 cells assessed as cell growth inhibition ...	36481599
MCF7	IC50	=	780.0	nM	6.11	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	37209450
HT-29	IC50	=	920.0	nM	6.04	Anticancer activity against human HT-29 cells assessed as cell growth inhibition...	36481599
HT-29	IC50	=	920.0	nM	6.04	Antiproliferative activity against human HT-29 cells assessed as reduction in ce...	37209450
K562	IC50	=	47250.0	nM	4.33	Anticancer activity against human K562 cells assessed as cell growth inhibition ...	36481599

PubMed	DOI	Target Context	# Activities
36481599	10.1016/j.ejmech.2022.114954	HT-29	3
37209450	10.1016/j.ejmech.2023.115495	HT-29	3
36481599	10.1016/j.ejmech.2022.114954	MCF7	1
36481599	10.1016/j.ejmech.2022.114954	K562	1
37209450	10.1016/j.ejmech.2023.115495	MCF7	1

Data from ChEMBL 36 via Core Engine