Compound Detail

CHEMBL1402117

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Oc1nc(S)nc2c1C(c1ccc(Br)cc1)c1c(O)nc(S)nc1O2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1402117
Phase	Preclinical
Structure Type	MOL
InChI Key	ZTAHCRBSESSJBQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

437.3

MW (Da)

3.30

ALogP

HBA

HBD

101.2

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 7.77

EC50 2 meas. best 5.34

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
72 kDa type IV collagenase CHEMBL333	IC50	7.77	7.77	16.9	1
Cysteine protease ATG4B CHEMBL1741221	IC50	5.53	5.53	2960.0	1
Zinc finger protein mex-5 CHEMBL1293319	EC50	5.34	5.34	4529.0	1
RNA-binding protein pos-1 CHEMBL1293304	EC50	5.31	5.31	4856.0	1
Envelope glycoprotein gp160 CHEMBL1293311	IC50	4.95	4.95	11300.0	1
26S proteasome non-ATPase regulatory subunit 14 CHEMBL2007629	IC50	4.84	4.84	14500.0	1
Unchecked CHEMBL612545	IC50	4.76	4.71	17426.0	2
Prothrombin CHEMBL4471	IC50	4.68	4.68	20800.0	1
Phospholipase A2 CHEMBL4426	IC50	4.54	4.54	29200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
72 kDa type IV collagenase	IC50	=	16.9	nM	7.77	PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a ...	-
Cysteine protease ATG4B	IC50	=	2960.0	nM	5.53	PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for i...	-
Zinc finger protein mex-5	EC50	=	4529.0	nM	5.34	PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden...	-
RNA-binding protein pos-1	EC50	=	4856.0	nM	5.31	PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden...	-
Envelope glycoprotein gp160	IC50	=	11300.0	nM	4.95	PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immuno...	-
26S proteasome non-ATPase regulatory subunit 14	IC50	=	14500.0	nM	4.84	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a F...	-
Unchecked	IC50	=	17426.0	nM	4.76	PubChem BioAssay. Fluorescence-based biochemical high throughput screening dose ...	-
Prothrombin	IC50	=	20800.0	nM	4.68	PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a ...	-
Unchecked	IC50	=	21858.0	nM	4.66	PubChem BioAssay. Counterscreen for inhibitors of Crimean-Congo Hemorrhagic Feve...	-
Phospholipase A2	IC50	=	29200.0	nM	4.54	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors ...	-

Data from ChEMBL 36 via Core Engine