Compound Detail

CHEMBL4217338

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CCC(=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1)c1cccc(C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(C)=O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4217338
Phase	Preclinical
Structure Type	MOL
InChI Key	RYABNVMEDVLJEH-BOVVMFHJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1958.5

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C91H152N36O13
MW	1958.46

Activity Summary

IC50 8 meas. best 5.68

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Proteasome Macropain subunit MB1 CHEMBL4662	IC50	5.68	5.4025	2100.0	4
Proteasome component C5 CHEMBL4208	IC50	5.55	5.53	2800.0	2
Proteasome Macropain subunit CHEMBL3492	IC50	5.46	5.425	3500.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Proteasome Macropain subunit MB1	IC50	=	2100.0	nM	5.68	Inhibition of chymotrypsin-like activity of 26S proteasome in human KMS11 cells ...	29407987
Proteasome Macropain subunit MB1	IC50	=	2100.0	nM	5.68	Inhibition of chymotrypsin-like activity of 26S proteasome in human RPMI8226 cel...	29407987
Proteasome component C5	IC50	=	2800.0	nM	5.55	Inhibition of PGPH-like activity of 26S proteasome in human KMS11 cells using Z-...	29407987
Proteasome component C5	IC50	=	3100.0	nM	5.51	Inhibition of PGPH-like activity of 26S proteasome in human RPMI8226 cells using...	29407987
Proteasome Macropain subunit	IC50	=	3500.0	nM	5.46	Inhibition of trypsin-like activity of human 20S proteasome using Boc-LRR-MCA as...	29407987
Proteasome Macropain subunit	IC50	=	4100.0	nM	5.39	Inhibition of trypsin-like activity of 26S proteasome in human KMS11 cells using...	29407987
Proteasome Macropain subunit MB1	IC50	=	6000.0	nM	5.22	Inhibition of chymotrypsin-like activity of human 26S proteasome using Z-LLE-MCA...	29407987
Proteasome Macropain subunit MB1	IC50	=	9400.0	nM	5.03	Inhibition of chymotrypsin-like activity of human 26S proteasome using Suc-LLVY-...	29407987

Literature References

PubMed	DOI	Target Context	# Activities
29407987	10.1016/j.ejmech.2018.01.045	Proteasome Macropain subunit MB1	5
29407987	10.1016/j.ejmech.2018.01.045	Proteasome component C5	4
29407987	10.1016/j.ejmech.2018.01.045	Proteasome Macropain subunit	4
29407987	10.1016/j.ejmech.2018.01.045	KMS-11	2
29407987	10.1016/j.ejmech.2018.01.045	RPMI-8226	2

Data from ChEMBL 36 via Core Engine