Compound Detail

CHEMBL4646470

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Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)CNC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CO)C(=O)N4)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC3=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4646470
Phase	Preclinical
Structure Type	MOL
InChI Key	GRPIVFRCKFEMJF-KCXWPQQRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

3256.9

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C140H223N37O40S6
MW	3256.94

Activity Summary

IC50 3 meas. best 5.96

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PC-3 CHEMBL390	IC50	5.96	5.96	1100.0	1
HUVEC CHEMBL613979	IC50	5.92	5.92	1200.0	1
HeLa CHEMBL399	IC50	5.75	5.75	1800.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PC-3	IC50	=	1100.0	nM	5.96	Cytotoxicty against human PC3 cells after 24 hrs by MTT assay	32437150
HUVEC	IC50	=	1200.0	nM	5.92	Cytotoxicty against HUVEC after 24 hrs by MTT assay	32437150
HeLa	IC50	=	1800.0	nM	5.75	Cytotoxicty against human HeLa cells after 24 hrs by MTT assay	32437150

Literature References

PubMed	DOI	Target Context	# Activities
32437150	10.1021/acs.jnatprod.9b01218	PC-3	1
32437150	10.1021/acs.jnatprod.9b01218	HeLa	1
32437150	10.1021/acs.jnatprod.9b01218	HUVEC	1
32437150	10.1021/acs.jnatprod.9b01218	Erythrocyte	1

Data from ChEMBL 36 via Core Engine