Compound Detail

CHEMBL4853143

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CCC(C)c1ccc(NC2=CC(=O)c3ccccc3C2=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4853143
Phase	Preclinical
Structure Type	MOL
InChI Key	DPFHQRWXDVWVRV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

305.4

MW (Da)

4.58

ALogP

HBA

HBD

46.2

PSA (Å²)

0.90

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.4	5.4	4000.0	1
MCF7 CHEMBL387	IC50	5.38	5.38	4200.0	1
MDA-MB-231 CHEMBL400	IC50	5.38	5.38	4200.0	1
HEK-293T CHEMBL3706568	IC50	5.28	5.28	5200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	4000.0	nM	5.4	Cytotoxicity against human H357 cells assessed as reduction in cell viability in...	34303812
MDA-MB-231	IC50	=	4200.0	nM	5.38	Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil...	34303812
MCF7	IC50	=	4200.0	nM	5.38	Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in...	34303812
HEK-293T	IC50	=	5200.0	nM	5.28	Cytotoxicity against human HEK293T cells assessed as reduction in cell viability...	34303812

PubMed	DOI	Target Context	# Activities
34303812	10.1016/j.bmcl.2021.128274	HEK-293T	1
34303812	10.1016/j.bmcl.2021.128274	MDA-MB-231	1
34303812	10.1016/j.bmcl.2021.128274	MCF7	1
34303812	10.1016/j.bmcl.2021.128274	Unchecked	1

Data from ChEMBL 36 via Core Engine