Compound Detail

CHEMBL3360770

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C=CCCC[C@](C)(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@](C)(CCCC=C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3360770
Phase	Preclinical
Structure Type	BOTH
InChI Key	WJRBUALUGCAAAW-PBDVVGOASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

2214.7

MW (Da)

Drug Information

Molecule Type	Protein
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C102H168N30O25
MW	2214.65

Activity Summary

IC50 2 meas. best 4.84

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Heat shock protein HSP 90 CHEMBL1667702	IC50	4.84	4.84	14400.0	1
Heat shock protein HSP 90-beta CHEMBL4303	IC50	4.8	4.8	15800.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Heat shock protein HSP 90	IC50	=	14400.0	nM	4.84	Inhibition of HSP90 in rabbit reticulocyte lysate after 90 mins by luciferase re...	24984936
Heat shock protein HSP 90-beta	IC50	=	15800.0	nM	4.8	Inhibition of HSP90 in human MDA-kb2 cells assessed as reduction in glucocortico...	24984936

Literature References

PubMed	DOI	Target Context	# Activities
24984936	10.1016/j.bmc.2014.06.006	Heat shock protein HSP 90-beta	2
24984936	10.1016/j.bmc.2014.06.006	Heat shock protein HSP 90	1
24984936	10.1016/j.bmc.2014.06.006	NON-PROTEIN TARGET	1
24984936	10.1016/j.bmc.2014.06.006	No relevant target	1

Data from ChEMBL 36 via Core Engine