Compound Detail

CHEMBL1343853

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CCN(CC)CCOC(=O)c1ccc(N/C=C(/C#N)c2nc(-c3ccc4c(c3)OCO4)cs2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1343853
Phase	Preclinical
Structure Type	MOL
InChI Key	VBNNAZYCENJPPE-HKWRFOASSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

490.6

MW (Da)

5.01

ALogP

HBA

HBD

96.7

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 5.76

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bcl-2-related protein A1 CHEMBL1293239	IC50	5.76	5.76	1720.0	1
Ubiquitin-conjugating enzyme E2 N CHEMBL6089	IC50	5.29	5.245	5073.0	2
Apoptotic protease-activating factor 1 CHEMBL1795093	IC50	5.19	4.935	6430.0	2
Unchecked CHEMBL612545	IC50	4.87	4.71	13520.0	2
26S proteasome non-ATPase regulatory subunit 14 CHEMBL2007629	IC50	4.5	4.5	31400.0	1
Prothrombin CHEMBL4471	IC50	4.25	4.25	56100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bcl-2-related protein A1	IC50	=	1720.0	nM	5.76	PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors u...	-
Ubiquitin-conjugating enzyme E2 N	IC50	=	5073.0	nM	5.29	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of U...	-
Ubiquitin-conjugating enzyme E2 N	IC50	=	6346.0	nM	5.2	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of U...	-
Apoptotic protease-activating factor 1	IC50	=	6430.0	nM	5.19	PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of Apaf-1 in a Fluor...	-
Unchecked	IC50	=	13520.0	nM	4.87	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium...	-
Apoptotic protease-activating factor 1	IC50	=	20700.0	nM	4.68	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore...	-
Unchecked	IC50	=	28420.0	nM	4.55	PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun...	-
26S proteasome non-ATPase regulatory subunit 14	IC50	=	31400.0	nM	4.5	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a F...	-
Prothrombin	IC50	=	56100.0	nM	4.25	PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a ...	-

Data from ChEMBL 36 via Core Engine