Compound Detail

CHEMBL3134422

Enter ChEMBL ID:

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

CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3134422
Phase	Preclinical
Structure Type	BOTH
InChI Key	UULDEJYFSBSBCA-PRDVVYQQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1093.2

MW (Da)

Drug Information

Molecule Type	Protein
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C48H72N10O19
MW	1093.15

Activity Summary

IC50 3 meas. best 6.71

EC50 2 meas. best 6.4

Kd 2 meas. best 7.67

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Kelch-like ECH-associated protein 1 CHEMBL2069156	Kd	7.67	7.215	21.4	2
Kelch-like ECH-associated protein 1 CHEMBL2069156	IC50	6.71	6.7067	193.0	3
Kelch-like ECH-associated protein 1 CHEMBL2069156	EC50	6.4	6.3	395.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Kelch-like ECH-associated protein 1	Kd	=	21.4	nM	7.67	Binding affinity to recombinant human Keap1 Kelch domain (321 to 609 residues) e...	27690435
Kelch-like ECH-associated protein 1	Kd	=	172.0	nM	6.76	Binding affinity to Keap1 (unknown origin) assessed as dissociation constant inc...	38485922
Kelch-like ECH-associated protein 1	IC50	=	194.0	nM	6.71	Inhibition of recombinant human Keap1 Kelch domain (321 to 609 residues) express...	27690435
Kelch-like ECH-associated protein 1	IC50	=	193.0	nM	6.71	Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for...	33065433
Kelch-like ECH-associated protein 1	IC50	=	200.0	nM	6.7	Displacement of AF647-9-mer ETGE peptide from recombinant human biotinylated KEA...	32435379
Kelch-like ECH-associated protein 1	EC50	=	395.0	nM	6.4	Displacement of FITC-LDEETGEFL-NH2 from Keap1 Kelch domain (unknown origin) afte...	24512214
Kelch-like ECH-associated protein 1	EC50	=	638.0	nM	6.2	Inhibition of FITC-9mer Nrf2 peptide amide/Keap1 Kelch domain (unknown origin) i...	-

Literature References

PubMed	DOI	Target Context	# Activities
27690435	10.1021/acs.jmedchem.6b00586	Kelch-like ECH-associated protein 1	2
-	10.1039/C3MD00240C	Kelch-like ECH-associated protein 1	1
24512214	10.1021/jm5000529	Kelch-like ECH-associated protein 1	1
32435379	10.1021/acsmedchemlett.9b00594	Kelch-like ECH-associated protein 1	1
33065433	10.1016/j.bmc.2020.115738	Kelch-like ECH-associated protein 1	1
38485922	10.1021/acs.jmedchem.4c00065	Kelch-like ECH-associated protein 1	1

Data from ChEMBL 36 via Core Engine