Compound Detail

CHEMBL1377441

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O=C(O)c1ccc(-c2ccc(/C=C3\NC(=O)N(Cc4ccc(Cl)cc4)C3=O)o2)cc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1377441
Phase	Preclinical
Structure Type	MOL
InChI Key	GMCNHWKFYISKAZ-ZDLGFXPLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

457.3

MW (Da)

5.04

ALogP

HBA

HBD

99.8

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 5.34

EC50 2 meas. best 4.63

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
DNA (cytosine-5)-methyltransferase 1 CHEMBL1993	IC50	5.34	5.34	4540.0	1
Envelope glycoprotein gp160 CHEMBL1293311	IC50	4.97	4.97	10700.0	1
Cysteine protease ATG4B CHEMBL1741221	IC50	4.79	4.79	16200.0	1
Phospholipase A2 CHEMBL4426	IC50	4.79	4.79	16100.0	1
Zinc finger protein mex-5 CHEMBL1293319	EC50	4.63	4.63	23531.0	1
RNA-binding protein pos-1 CHEMBL1293304	EC50	4.53	4.53	29438.0	1
Aminopeptidase N CHEMBL4117	IC50	4.39	4.39	40800.0	1
Bifunctional protein GlmU CHEMBL1293297	IC50	4.17	4.17	67070.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
DNA (cytosine-5)-methyltransferase 1	IC50	=	4540.0	nM	5.34	PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescen...	-
Envelope glycoprotein gp160	IC50	=	10700.0	nM	4.97	PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immuno...	-
Cysteine protease ATG4B	IC50	=	16200.0	nM	4.79	PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for i...	-
Phospholipase A2	IC50	=	16100.0	nM	4.79	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors ...	-
Zinc finger protein mex-5	EC50	=	23531.0	nM	4.63	PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden...	-
RNA-binding protein pos-1	EC50	=	29438.0	nM	4.53	PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden...	-
Aminopeptidase N	IC50	=	40800.0	nM	4.39	PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopep...	-
Bifunctional protein GlmU	IC50	=	67070.0	nM	4.17	PUBCHEM_BIOASSAY: Inhibitors of Mycobacterial Glucosamine-1-phosphate acetyl tra...	-

Data from ChEMBL 36 via Core Engine