Compound Detail

CHEMBL2337850

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C[C@H](NC(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2337850
Phase	Preclinical
Structure Type	MOL
InChI Key	PNAOQGBEWNBVLZ-NTFIELQZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

649.8

MW (Da)

2.67

ALogP

HBA

HBD

171.9

PSA (Å²)

0.12

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 5.03

Ki 2 meas. best 4.61

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Proteasome Macropain subunit PRE2 CHEMBL4659	IC50	5.03	5.03	9400.0	1
Unchecked CHEMBL612545	IC50	4.97	4.93	10700.0	2
Proteasome Macropain subunit MB1 CHEMBL4662	IC50	4.94	4.94	11600.0	1
Proteasome subunit beta type-9 CHEMBL1944495	IC50	4.67	4.67	21500.0	1
Proteasome Macropain subunit CHEMBL3492	IC50	4.61	4.61	24800.0	1
Proteasome Macropain subunit MB1 CHEMBL4662	Ki	4.61	4.61	24500.0	2
Proteasome subunit beta type-10 CHEMBL3317334	IC50	4.57	4.57	27200.0	1
Proteasome component C5 CHEMBL4208	IC50	4.52	4.405	30000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Proteasome Macropain subunit PRE2	IC50	=	9400.0	nM	5.03	Inhibition of chymotrypsin-like activity of yeast 20S proteasome beta-5 subunit ...	23540790
Unchecked	IC50	=	10700.0	nM	4.97	Inhibition of yeast 20S constitutive proteasome beta-5	29339252
Proteasome Macropain subunit MB1	IC50	=	11600.0	nM	4.94	Inhibition of chymotrypsin-like activity of human constitutive 20s proteasome be...	23540790
Unchecked	IC50	=	13000.0	nM	4.89	Inhibition of yeast 20S immunoproteasome beta-5	29339252
Proteasome subunit beta type-9	IC50	=	21500.0	nM	4.67	Inhibition of human 20S immunoproteasome beta-1 using Ac-PAL-AMC as substrate in...	29339252
Proteasome Macropain subunit	IC50	=	24800.0	nM	4.61	Inhibition of human 20S constitutive proteasome beta-2 using BocLRR-AMC as subst...	29339252
Proteasome Macropain subunit MB1	Ki	=	24500.0	nM	4.61	Noncompetitive inhibition of chymotrypsin-like activity of human constitutive 20...	23540790
Proteasome Macropain subunit MB1	Ki	=	24500.0	nM	4.61	Noncompetitive inhibition of chymotrypsin-like activity of human constitutive 20...	23540790
Proteasome subunit beta type-10	IC50	=	27200.0	nM	4.57	Inhibition of human 20S immunoproteasome beta-2 using BocLRR-AMC as substrate in...	29339252
Proteasome component C5	IC50	=	30000.0	nM	4.52	Inhibition of human 20S constitutive proteasome beta-1 using Z-LLE-betaNA as sub...	29339252
Proteasome component C5	IC50	=	51200.0	nM	4.29	Inhibition of postacid activity of human constitutive 20s proteasome beta-1 subu...	23540790

PubMed	DOI	Target Context	# Activities
23540790	10.1021/jm4002007	Proteasome Macropain subunit MB1	3
29339252	10.1016/j.ejmech.2018.01.013	Proteasome subunit beta type-9	2
29339252	10.1016/j.ejmech.2018.01.013	Proteasome component C5	2
29339252	10.1016/j.ejmech.2018.01.013	Proteasome Macropain subunit	2
29339252	10.1016/j.ejmech.2018.01.013	Proteasome subunit beta type-10	2
29339252	10.1016/j.ejmech.2018.01.013	Unchecked	2
23540790	10.1021/jm4002007	Proteasome Macropain subunit PRE2	1
23540790	10.1021/jm4002007	Cathepsin B	1
23540790	10.1021/jm4002007	Calpain-1 catalytic subunit	1
23540790	10.1021/jm4002007	Proteasome Macropain subunit	1
23540790	10.1021/jm4002007	Proteasome component C5	1

Data from ChEMBL 36 via Core Engine