Compound Detail

CHEMBL4243607

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CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4243607
Phase	Preclinical
Structure Type	MOL
InChI Key	QZQGLGQUNPMXIH-LGYYRGKSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1004.2

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C45H73N13O13
MW	1004.16

Activity Summary

IC50 3 meas. best 6.02

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
2008 CHEMBL612818	IC50	6.02	6.02	960.0	1
C13 CHEMBL614863	IC50	5.45	5.45	3550.0	1
IGROV-1 CHEMBL613984	IC50	5.21	5.21	6200.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
2008	IC50	=	960.0	nM	6.02	Cytotoxicity against human 2008 cells	30035541
C13	IC50	=	3550.0	nM	5.45	Cytotoxicity against human C13 cells after 72 hrs	30035541
IGROV-1	IC50	=	6200.0	nM	5.21	Cytotoxicity against human IGROV1 cells after 72 hrs	30035541

Literature References

PubMed	DOI	Target Context	# Activities
30035541	10.1021/acs.jmedchem.7b01699	IGROV-1	4
30035541	10.1021/acs.jmedchem.7b01699	Thymidylate synthase	2
30035541	10.1021/acs.jmedchem.7b01699	2008	1
30035541	10.1021/acs.jmedchem.7b01699	C13	1

Data from ChEMBL 36 via Core Engine