Compound Detail

CHEMBL3350561

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CO[C@H]1[C@H](O)[C@@H](O)[C@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(C)C4)O[C@@H]1CO.CO[C@H]1[C@H](O)[C@@H](O)[C@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)CN(C)C4=O)O[C@@H]1CO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3350561
Phase	Preclinical
Structure Type	MOL
InChI Key	XMOJOLAFVUGVHB-JUEDMPSWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1003.1

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C56H54N6O12
MW	1003.08

Activity Summary

IC50 3 meas. best 6.22

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CEM-SS CHEMBL614548	IC50	6.22	6.22	600.0	1
P388 CHEMBL389	IC50	5.47	5.47	3390.0	1
B16 CHEMBL381	IC50	5.3	5.3	5000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CEM-SS	IC50	=	600.0	nM	6.22	Inhibitory concentration is tested in HIV-1 Lai-infected CEM-SS cells	9572888
P388	IC50	=	3390.0	nM	5.47	Antiproliferative activity measured against P388 Leukemia cells	9572888
B16	IC50	=	5000.0	nM	5.3	Antiproliferative activity measured against murine B16 melanoma cells	9572888

Literature References

PubMed	DOI	Target Context	# Activities
9572888	10.1021/jm970843+	Bacillus cereus	2
9572888	10.1021/jm970843+	CEM-SS	2
9572888	10.1021/jm970843+	B16	1
9572888	10.1021/jm970843+	P388	1
9572888	10.1021/jm970843+	P388CPT5	1
9572888	10.1021/jm970843+	DNA topoisomerase 1	1
9572888	10.1021/jm970843+	Streptomyces chartreusis	1
9572888	10.1021/jm970843+	Unchecked	1

Data from ChEMBL 36 via Core Engine