Compound Detail

CHEMBL472729

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O=C(O[C@H]1C=C2c3cc4c(c(O)c3C(=O)N[C@H]2[C@H](O)[C@@H]1O)OCO4)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL472729
Phase	Preclinical
Structure Type	MOL
InChI Key	MRSMQYACHHMIGZ-UOQGXUADSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

411.4

MW (Da)

0.58

ALogP

HBA

HBD

134.6

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 8.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
BXPC-3 CHEMBL614530	IC50	8.4	8.4	4.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.52	7.52	30.0	1
PC-3 CHEMBL390	IC50	7.52	7.52	30.0	1
A549 CHEMBL392	IC50	7.4	7.4	40.0	1
LoVo CHEMBL614721	IC50	7.3	7.3	50.0	1
MCF7 CHEMBL387	IC50	6.7	6.7	200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
BXPC-3	IC50	=	4.0	nM	8.4	Cytotoxicity against human BxPC3 cells after 3 days by MTT assay	19199649
PC-3	IC50	=	30.0	nM	7.52	Cytotoxicity against human PC3 cells after 3 days by MTT assay	19199649
NON-PROTEIN TARGET	IC50	=	30.0	nM	7.52	Cytotoxicity against human U373 cells after 3 days by MTT assay	19199649
A549	IC50	=	40.0	nM	7.4	Cytotoxicity against human A549 cells after 3 days by MTT assay	19199649
LoVo	IC50	=	50.0	nM	7.3	Cytotoxicity against human LoVo cells after 3 days by MTT assay	19199649
MCF7	IC50	=	200.0	nM	6.7	Cytotoxicity against human MCF7 cells after 3 days by MTT assay	19199649

PubMed	DOI	Target Context	# Activities
19199649	10.1021/jm8013585	PC-3	1
19199649	10.1021/jm8013585	NON-PROTEIN TARGET	1
19199649	10.1021/jm8013585	BXPC-3	1
19199649	10.1021/jm8013585	LoVo	1
19199649	10.1021/jm8013585	A549	1
19199649	10.1021/jm8013585	MCF7	1
19199649	10.1021/jm8013585	No relevant target	1

Data from ChEMBL 36 via Core Engine