Compound Detail

CHEMBL1458321

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O=C(NC1(O)C(=O)c2ccccc2C1=O)c1c(Cl)cccc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1458321
Phase	Preclinical
Structure Type	MOL
InChI Key	AFVBNYYWHQHUGU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

350.2

MW (Da)

2.49

ALogP

HBA

HBD

83.5

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 5.57

EC50 1 meas. best 4.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Apoptotic protease-activating factor 1 CHEMBL1795093	IC50	5.57	5.57	2700.0	1
Sentrin-specific protease 6 CHEMBL1741215	IC50	5.45	5.45	3530.0	1
Sentrin-specific protease 7 CHEMBL1741213	IC50	5.42	5.42	3760.0	1
Unchecked CHEMBL612545	IC50	5.41	5.41	3930.0	1
Tyrosyl-DNA phosphodiesterase 2 CHEMBL2169736	IC50	5.38	5.38	4202.0	1
Sentrin-specific protease 8 CHEMBL1741207	IC50	5.32	5.32	4780.0	1
Ras and Rab interactor 1/Tyrosine-protein kinase ABL1 CHEMBL3885630	IC50	4.68	4.68	20978.0	1
Protein RecA CHEMBL1741171	EC50	4.54	4.54	28600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Apoptotic protease-activating factor 1	IC50	=	2700.0	nM	5.57	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore...	-
Sentrin-specific protease 6	IC50	=	3530.0	nM	5.45	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s...	-
Sentrin-specific protease 7	IC50	=	3760.0	nM	5.42	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s...	-
Unchecked	IC50	=	3930.0	nM	5.41	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-...	-
Tyrosyl-DNA phosphodiesterase 2	IC50	=	4202.0	nM	5.38	PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response...	-
Sentrin-specific protease 8	IC50	=	4780.0	nM	5.32	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s...	-
Ras and Rab interactor 1/Tyrosine-protein kinase ABL1	IC50	=	20978.0	nM	4.68	PUBCHEM_BIOASSAY: TRFRET-based biochemical high throughput dose response assay f...	-
Protein RecA	EC50	=	28600.0	nM	4.54	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-

Data from ChEMBL 36 via Core Engine