Compound Detail

CHEMBL3326880

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CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@@H]2C[C@](O)(CCl)C[C@@H](CC(=O)OC[C@@]3(O)[C@H](O)[C@@H](/C=C/C(C)=C/C[C@@H]4O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)OC(C)=O)C[C@@H]4C)O[C@](C)(O)[C@@H]3O)O2)O[C@@H]1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3326880
Phase	Preclinical
Structure Type	MOL
InChI Key	DJIZVIRQJVGEQE-IWBWMRSBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1079.7

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C55H83ClN2O17
MW	1079.72

Activity Summary

IC50 3 meas. best 8.73

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NCI-N87 CHEMBL614197	IC50	8.73	8.73	1.9	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	8.51	8.51	3.1	1
BT-474 CHEMBL614529	IC50	8.42	8.42	3.8	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NCI-N87	IC50	=	1.86	nM	8.73	Cytotoxicity against human NCI-N87 cells after 4 days by MTS/cell proliferation ...	25098528
NON-PROTEIN TARGET	IC50	=	3.07	nM	8.51	Cytotoxicity against human MDA-MB-DYT2 cells after 4 days by MTS/cell proliferat...	25098528
BT-474	IC50	=	3.82	nM	8.42	Cytotoxicity against human BT474 cells after 4 days by MTS/cell proliferation as...	25098528

Literature References

PubMed	DOI	Target Context	# Activities
25098528	10.1021/np500342m	NCI-N87	1
25098528	10.1021/np500342m	NON-PROTEIN TARGET	1
25098528	10.1021/np500342m	BT-474	1
25098528	10.1021/np500342m	NCI-H1975	1
25098528	10.1021/np500342m	MDA-MB-468	1

Data from ChEMBL 36 via Core Engine