Compound Detail

CHEMBL5433571

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CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCc3cn([C@@H]4O[C@H](COCc5ccccc5)[C@@H](OCc5ccccc5)[C@H](OCc5ccccc5)[C@H]4NC(C)=O)nn3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5433571
Phase	Preclinical
Structure Type	MOL
InChI Key	DXTQHGXUDXRVHY-KWLFWNMHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1100.3

MW (Da)

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C60H73N7O13
MW	1100.28

Activity Summary

IC50 4 meas. best 6.11

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SK-BR-3 CHEMBL613834	IC50	6.11	6.11	770.0	1
SK-OV-3 CHEMBL614925	IC50	6.1	6.1	790.0	1
PC-3 CHEMBL390	IC50	6.03	6.03	930.0	1
NHDF CHEMBL614200	IC50	5.82	5.82	1510.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SK-BR-3	IC50	=	770.0	nM	6.11	Anticancer activity against human SK-BR-3 cells assessed as cell growth inhibiti...	37210951
SK-OV-3	IC50	=	790.0	nM	6.1	Anticancer activity against human SK-OV-3 cells assessed as cell growth inhibiti...	37210951
PC-3	IC50	=	930.0	nM	6.03	Anticancer activity against human PC-3 cells assessed as cell growth inhibition ...	37210951
NHDF	IC50	=	1510.0	nM	5.82	Cytotoxicity against human HDF cells assessed as cell growth inhibition incubate...	37210951

Literature References

PubMed	DOI	Target Context	# Activities
37210951	10.1016/j.ejmech.2023.115450	ADMET	2
37210951	10.1016/j.ejmech.2023.115450	SK-BR-3	1
37210951	10.1016/j.ejmech.2023.115450	SK-OV-3	1
37210951	10.1016/j.ejmech.2023.115450	PC-3	1
37210951	10.1016/j.ejmech.2023.115450	NHDF	1
37210951	10.1016/j.ejmech.2023.115450	Unchecked	1

Data from ChEMBL 36 via Core Engine