Compound Detail

CHEMBL4593971

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1cccc(-c2cccc(NC(=O)CCc3cccc4c3C(O)OC4)c2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4593971
Phase	Preclinical
Structure Type	MOL
InChI Key	LBDPTGKTUHTEDA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

389.4

MW (Da)

4.45

ALogP

HBA

HBD

67.8

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.31

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	4.31	4.31	49000.0	1
MDA-MB-231 CHEMBL400	IC50	4.28	4.28	52000.0	1
SK-OV-3 CHEMBL614925	IC50	4.21	4.21	61000.0	1
WI-38 CHEMBL614391	IC50	4.03	4.03	93000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	49000.0	nM	4.31	Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay	31264855
MDA-MB-231	IC50	=	52000.0	nM	4.28	Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT as...	31264855
SK-OV-3	IC50	=	61000.0	nM	4.21	Antiproliferative activity against human SKOV3 cells after 72 hrs by MTT assay	31264855
WI-38	IC50	=	93000.0	nM	4.03	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