Compound Detail

CHEMBL355496

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O=Nc1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL355496
Phase	Preclinical
Structure Type	MOL
InChI Key	SAQUSDSPQYQNBG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

356.2

MW (Da)

5.18

ALogP

HBA

HBD

81.2

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C16H10BrN3O2
MW	356.18
Aromatic Rings	4
Heavy Atoms	22
NP-Likeness	0.23

Activity Summary

IC50 9 meas. best 6.76

EC50 5 meas. best 5.58

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glycogen synthase kinase-3 beta CHEMBL262	IC50	6.76	6.76	174.0	1
Matrix metalloproteinase-14 CHEMBL3869	IC50	5.75	5.4	1780.0	2
Streptococcus sp. 'group A' CHEMBL612389	EC50	5.58	5.58	2604.0	1
Streptokinase A CHEMBL1293228	EC50	5.53	4.94	2952.0	2
Streptococcus CHEMBL612313	EC50	5.46	5.46	3485.0	1
Sentrin-specific protease 7 CHEMBL1741213	IC50	5.25	5.25	5600.0	1
Melanocortin receptor 4 CHEMBL259	IC50	5.2	5.2	6370.0	1
Unchecked CHEMBL612545	EC50	5.03	5.03	9312.0	1
Unchecked CHEMBL612545	IC50	4.43	4.305	36900.0	2
Beta-galactosidase CHEMBL1293264	IC50	4.39	4.39	40800.0	1
Caspase-3 CHEMBL2334	IC50	4.19	4.19	64300.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glycogen synthase kinase-3 beta	IC50	=	174.0	nM	6.76	Inhibition of GSK-3beta (unknown origin) using (RREGGMSRPAS(p)VDG as substrate a...	24295046
Matrix metalloproteinase-14	IC50	=	1780.0	nM	5.75	PubChem BioAssay. Dose Response confirmation of uHTS hits for a small molecule i...	-
Streptococcus sp. 'group A'	EC50	=	2604.0	nM	5.58	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Streptokinase A	EC50	=	2952.0	nM	5.53	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Streptococcus	EC50	=	3485.0	nM	5.46	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify...	-
Sentrin-specific protease 7	IC50	=	5600.0	nM	5.25	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s...	-
Melanocortin receptor 4	IC50	=	6370.0	nM	5.2	PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay fo...	-
Matrix metalloproteinase-14	IC50	=	8890.0	nM	5.05	PubChem BioAssay. SAR confirmation of uHTS hits for a small molecule inhibitors ...	-
Unchecked	EC50	=	9312.0	nM	5.03	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi...	-
Unchecked	IC50	=	36900.0	nM	4.43	PubChem BioAssay. SAR confirmation of uHTS hits for a small molecule inhibitors ...	-
Beta-galactosidase	IC50	=	40800.0	nM	4.39	PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzym...	-
Streptokinase A	EC50	=	44945.0	nM	4.35	PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify I...	-
Caspase-3	IC50	=	64300.0	nM	4.19	PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p...	-
Unchecked	IC50	=	66100.0	nM	4.18	PubChem BioAssay. Dose Response confirmation of uHTS hits for a small molecule i...	-

Literature References

PubMed	DOI	Target Context	# Activities
24295046	10.1021/jm401466v	Glycogen synthase kinase-3 beta	1

Data from ChEMBL 36 via Core Engine