Compound Detail

CHEMBL4469474

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CC(=O)c1ccc(-c2cccc(NC(=O)CCc3ccccc3)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4469474
Phase	Preclinical
Structure Type	MOL
InChI Key	QAYYETCWKKCPHB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

343.4

MW (Da)

5.13

ALogP

HBA

HBD

46.2

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MDA-MB-231 CHEMBL400	IC50	5.57	5.57	2700.0	1
SK-OV-3 CHEMBL614925	IC50	5.5	5.5	3200.0	1
HCT-116 CHEMBL394	IC50	5.4	5.4	4000.0	1
WI-38 CHEMBL614391	IC50	4.89	4.89	13000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MDA-MB-231	IC50	=	2700.0	nM	5.57	Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT as...	31264855
SK-OV-3	IC50	=	3200.0	nM	5.5	Antiproliferative activity against human SKOV3 cells after 72 hrs by MTT assay	31264855
HCT-116	IC50	=	4000.0	nM	5.4	Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay	31264855
WI-38	IC50	=	13000.0	nM	4.89	Cytotoxicity against human WI38 cells after 72 hrs by MTT assay	31264855

PubMed	DOI	Target Context	# Activities
31264855	10.1021/acs.jmedchem.9b00736	SK-OV-3	1
31264855	10.1021/acs.jmedchem.9b00736	MDA-MB-231	1
31264855	10.1021/acs.jmedchem.9b00736	HCT-116	1
31264855	10.1021/acs.jmedchem.9b00736	WI-38	1

Data from ChEMBL 36 via Core Engine