Compound Detail

CHEMBL4797630

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Cc1cccc(Oc2ccc(Nc3ncnc4ccc(NC(=O)CN5CCOCC5)cc34)cc2Cl)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4797630
Phase	Preclinical
Structure Type	MOL
InChI Key	TVJRJIIJZXNSJC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

504.0

MW (Da)

5.40

ALogP

HBA

HBD

88.6

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.04

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
BT-474 CHEMBL614529	IC50	7.04	7.04	91.0	1
AU565 CHEMBL1075393	IC50	6.82	6.82	152.0	1
MCF7 CHEMBL387	IC50	5.02	5.02	9644.0	1
MDA-MB-231 CHEMBL400	IC50	4.86	4.86	13783.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
BT-474	IC50	=	91.0	nM	7.04	Antiproliferative activity against human BT474 cells assessed as reduction in ce...	33314925
AU565	IC50	=	152.0	nM	6.82	Antiproliferative activity against human AU565 cells assessed as reduction in ce...	33314925
MCF7	IC50	=	9644.0	nM	5.02	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	33314925
MDA-MB-231	IC50	=	13783.0	nM	4.86	Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ...	33314925

PubMed	DOI	Target Context	# Activities
33314925	10.1021/acs.jmedchem.0c01647	MDA-MB-231	1
33314925	10.1021/acs.jmedchem.0c01647	MCF7	1
33314925	10.1021/acs.jmedchem.0c01647	BT-474	1
33314925	10.1021/acs.jmedchem.0c01647	AU565	1

Data from ChEMBL 36 via Core Engine