Compound Detail

CHEMBL265005

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C=C1C[C@@H]2C[C@@H]3C[C@@H](O)C[C@@H](O3)c3coc(n3)/C=C/C[C@H]3O[C@@H](/C(C)=C/c4coc(C[C@]5(OC)C[C@H](OC)C[C@H]([C@H](O)/C=C(C)/C=C/[C@@H](C/C=C/Br)OC)O5)n4)[C@H](C)[C@@H](OC(=O)/C=C\C[C@@H](C1)O2)[C@H]3C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL265005
Phase	Preclinical
Structure Type	MOL
InChI Key	UMPDXRUNGVJPQX-IPKQPMCZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1038.1

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C54H73BrN2O13
MW	1038.08

Activity Summary

IC50 3 meas. best 8.28

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NALM-6 CHEMBL614187	IC50	8.28	8.28	5.2	1
BT-20 CHEMBL613870	IC50	7.95	7.95	11.3	1
U373 MG CHEMBL615024	IC50	7.54	7.54	29.2	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NALM-6	IC50	=	5.2	nM	8.28	Effect on proliferation of human B-lineage acute lymphoblastic leukemia cell lin...	11354372
BT-20	IC50	=	11.3	nM	7.95	Effect on proliferation of human breast cancer cell line BT-20 by MTT assay meth...	11354372
U373 MG	IC50	=	29.2	nM	7.54	Effect on proliferation of human brain tumor (glioblastoma) cell line U373 by MT...	11354372

Literature References

PubMed	DOI	Target Context	# Activities
11354372	10.1016/s0960-894x(01)00191-3	NALM-6	7
11354372	10.1016/s0960-894x(01)00191-3	BT-20	7
11354372	10.1016/s0960-894x(01)00191-3	U373 MG	5
11354372	10.1016/s0960-894x(01)00191-3	Candida albicans	1
11354372	10.1016/s0960-894x(01)00191-3	Saccharomyces pastorianus	1

Data from ChEMBL 36 via Core Engine