Compound Detail

CHEMBL384108

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CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)C3C45CCN4CC=C[C@](CC)(C45)[C@@H](OC(=O)[C@@H]4CCCN4C(=O)C(CO)NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)NC(=O)C(NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H]4CC(O)CN4C(C)=O)C4CCCCC4)[C@]3(O)C(=O)OC)C2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL384108
Phase	Preclinical
Structure Type	MOL
InChI Key	PQLMASJDXSGTGI-ZMFPRGHYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1636.9

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C81H113N13O23
MW	1636.86

Activity Summary

EC50 2 meas. best 4.8

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
LNCaP CHEMBL612518	EC50	4.8	4.8	16000.0	1
COLO 320 CHEMBL614257	EC50	4.32	4.32	48000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
LNCaP	EC50	=	16000.0	nM	4.8	In vitro concentration required to kill 50% of LNCaP human prostate cancer cell ...	12361397
COLO 320	EC50	=	48000.0	nM	4.32	In vitro concentration required to kill 50% of COLO 320 human colorectal carcino...	12361397

Literature References

PubMed	DOI	Target Context	# Activities
12361397	10.1021/jm020139f	LNCaP	3
12361397	10.1021/jm020139f	Mus musculus	2
12361397	10.1021/jm020139f	COLO 320	1

Data from ChEMBL 36 via Core Engine