Compound Detail

CHEMBL3736431

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CC[C@]1(O)C[C@@H]2C[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)c3[nH]c4ccccc4c3CC[N@+](CC(=O)/C=C/c3ccc(O)c(OC)c3)(C2)C1.[Br-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3736431
Phase	Preclinical
Structure Type	MOL
InChI Key	GBCOXIOERQUYHE-HOXHSGKSSA-N
Parent Compound	CHEMBL3736538
Active Moiety	CHEMBL3736538

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1002.2

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C57H69BrN4O12
MW	1082.10

Activity Summary

IC50 4 meas. best 5.77

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
KB CHEMBL398	IC50	5.77	5.77	1690.0	1
Lu1 CHEMBL613290	IC50	5.32	5.32	4800.0	1
HepG2 CHEMBL395	IC50	5.14	5.14	7230.0	1
MCF7 CHEMBL387	IC50	4.9	4.9	12500.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
KB	IC50	=	1690.0	nM	5.77	Cytotoxicity against human KB cells after 72 hrs by SRB assay	26522953
Lu1	IC50	=	4800.0	nM	5.32	Cytotoxicity against human Lu1 cells after 72 hrs by SRB assay	26522953
HepG2	IC50	=	7230.0	nM	5.14	Cytotoxicity against human HepG2 cells after 72 hrs by SRB assay	26522953
MCF7	IC50	=	12500.0	nM	4.9	Cytotoxicity against human MCF7 cells after 72 hrs by SRB assay	26522953

Literature References

PubMed	DOI	Target Context	# Activities
26522953	10.1016/j.bmcl.2015.10.040	KB	1
26522953	10.1016/j.bmcl.2015.10.040	Lu1	1
26522953	10.1016/j.bmcl.2015.10.040	HepG2	1
26522953	10.1016/j.bmcl.2015.10.040	MCF7	1

Data from ChEMBL 36 via Core Engine