Compound Detail

CHEMBL175452

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ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL175452
Phase	Preclinical
Structure Type	MOL
InChI Key	TVEWRDYBCPBMOT-OZLWNRKUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

605.8

MW (Da)

2.71

ALogP

HBA

HBD

126.7

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	8.52	8.52	3.0	1
A549 CHEMBL392	IC50	8.4	8.4	4.0	1
LoVo CHEMBL614721	IC50	7.89	7.89	13.0	1
HCT-15 CHEMBL612263	IC50	7.68	7.68	21.0	1
U373 MG CHEMBL615024	IC50	7.51	7.51	31.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	3.0	nM	8.52	Concentration required for 50% growth inhibition of human Hs 683 cancer cell lin...	15689169
A549	IC50	=	4.0	nM	8.4	Concentration required for 50% growth inhibition of human A549 cancer cell lines...	15689169
LoVo	IC50	=	13.0	nM	7.89	Concentration required for 50% growth inhibition of human LoVo cancer cell lines...	15689169
HCT-15	IC50	=	21.0	nM	7.68	Concentration required for 50% growth inhibition of human HCT-15 cancer cell lin...	15689169
U373 MG	IC50	=	31.0	nM	7.51	Concentration required for 50% growth inhibition of human U373 cancer cell lines...	15689169

PubMed	DOI	Target Context	# Activities
15689169	10.1021/jm049405a	NON-PROTEIN TARGET	1
15689169	10.1021/jm049405a	U373 MG	1
15689169	10.1021/jm049405a	HCT-15	1
15689169	10.1021/jm049405a	LoVo	1
15689169	10.1021/jm049405a	A549	1
15689169	10.1021/jm049405a	Mus musculus	1
15689169	10.1021/jm049405a	Sus scrofa	1

Data from ChEMBL 36 via Core Engine