Compound Detail

CHEMBL4062590

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CC[C@]1(NC(=O)c2cc(OC)c(OC)c(OC)c2)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4062590
Phase	Preclinical
Structure Type	MOL
InChI Key	JOJOGQRDMLSIQS-KTTWBTSFSA-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	C56H69N5O12
MW	1004.19

Activity Summary

IC50 3 meas. best 10.05

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
L1210 CHEMBL386	IC50	10.05	10.05	0.1	1
HCT-116 CHEMBL394	IC50	10.0	10.0	0.1	1
Unchecked CHEMBL612545	IC50	8.62	8.62	2.4	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
L1210	IC50	=	0.09	nM	10.05	Antiproliferative activity against mouse L1210 cells after 72 hrs by phosphatase...	28857558
HCT-116	IC50	=	0.1	nM	10.0	Antiproliferative activity against human HCT116 cells after 72 hrs by phosphatas...	28857558
Unchecked	IC50	=	2.4	nM	8.62	Inhibition of P-gp in human HCT116/VM46 cells assessed as reduction in cell viab...	28857558

Literature References

PubMed	DOI	Target Context	# Activities
28857558	10.1021/acs.jmedchem.7b00958	Unchecked	2
28857558	10.1021/acs.jmedchem.7b00958	HCT-116	1
28857558	10.1021/acs.jmedchem.7b00958	L1210	1

Data from ChEMBL 36 via Core Engine