Compound Detail

CHEMBL5174805

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COc1ccc(/C=C/C=C2C(=O)NC(=O)NC2=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5174805
Phase	Preclinical
Structure Type	MOL
InChI Key	IXYLVJHFJKDHRM-NSCUHMNNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

272.3

MW (Da)

1.00

ALogP

HBA

HBD

84.5

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C14H12N2O4
MW	272.26
Aromatic Rings	1
Heavy Atoms	20
NP-Likeness	-0.15

Activity Summary

IC50 15 meas. best 6.52

Ki 2 meas. best 6.16

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sortase A CHEMBL5362	IC50	6.52	6.04	300.0	8
Unchecked CHEMBL612545	IC50	6.16	5.6786	700.0	7
Unchecked CHEMBL612545	Ki	6.16	6.16	686.0	1
Sortase A CHEMBL5362	Ki	5.61	5.61	2453.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sortase A	IC50	=	300.0	nM	6.52	Irreversible inhibition of recombinant Staphylococcus aureus sortase A deltaN24 ...	35308030
Sortase A	IC50	=	370.0	nM	6.43	Inhibition of recombinant Staphylococcus aureus sortase A deltaN24 transpeptidat...	35308030
Sortase A	IC50	=	400.0	nM	6.4	Irreversible inhibition of recombinant Staphylococcus aureus sortase A deltaN24 ...	35308030
Sortase A	IC50	=	500.0	nM	6.3	Irreversible inhibition of recombinant Staphylococcus aureus sortase A deltaN24 ...	35308030
Unchecked	IC50	=	700.0	nM	6.16	Irreversible inhibition of recombinant Streptococcus pyogenes sortase A deltaN81...	35308030
Unchecked	Ki	=	686.0	nM	6.16	Irreversible inhibition of recombinant Streptococcus pyogenes sortase A deltaN81...	35308030
Sortase A	IC50	=	1000.0	nM	6.0	Inhibition of Staphylococcus aureus sortase A N24 deletion mutant using Abz-LPAT...	38170998
Sortase A	IC50	=	1100.0	nM	5.96	Irreversible inhibition of recombinant Staphylococcus aureus sortase A deltaN24 ...	35308030
Unchecked	IC50	=	1100.0	nM	5.96	Irreversible inhibition of recombinant Streptococcus pyogenes sortase A deltaN81...	35308030
Unchecked	IC50	=	1370.0	nM	5.86	Inhibition of recombinant Streptococcus pyogenes sortase A deltaN81 transpeptida...	35308030
Unchecked	IC50	=	2300.0	nM	5.64	Irreversible inhibition of recombinant Streptococcus pyogenes sortase A deltaN81...	35308030
Sortase A	Ki	=	2453.0	nM	5.61	Irreversible inhibition of recombinant Staphylococcus aureus sortase A deltaN24 ...	35308030
Sortase A	IC50	=	2650.0	nM	5.58	Inhibition of recombinant Staphylococcus aureus sortase A deltaN24 transpeptidat...	35308030
Unchecked	IC50	=	3400.0	nM	5.47	Inhibition of Streptococcus pyogenes Sortase A N81 deletion mutant transpeptidat...	38170998
Unchecked	IC50	=	3700.0	nM	5.43	Irreversible inhibition of recombinant Streptococcus pyogenes sortase A deltaN81...	35308030
Unchecked	IC50	=	5880.0	nM	5.23	Inhibition of recombinant Streptococcus pyogenes sortase A deltaN81 transpeptida...	35308030
Sortase A	IC50	=	7400.0	nM	5.13	Inhibition of Staphylococcus aureus Sortase A N24 deletion mutant transpeptidati...	38170998

Literature References

PubMed	DOI	Target Context	# Activities
35308030	10.1039/d1md00316j	Unchecked	13
35308030	10.1039/d1md00316j	Sortase A	11
35308030	10.1039/d1md00316j	Staphylococcus aureus	11
38170998	10.1021/acs.jmedchem.3c01615	Staphylococcus aureus	11
38170998	10.1021/acs.jmedchem.3c01615	Sortase A	4
38170998	10.1021/acs.jmedchem.3c01615	Unchecked	3
38170998	10.1021/acs.jmedchem.3c01615	ADMET	3
35308030	10.1039/d1md00316j	ADMET	2
35308030	10.1039/d1md00316j	Cathepsin B	1
35308030	10.1039/d1md00316j	Procathepsin L	1
35308030	10.1039/d1md00316j	Escherichia coli	1
38170998	10.1021/acs.jmedchem.3c01615	Cathepsin B	1
38170998	10.1021/acs.jmedchem.3c01615	Procathepsin L	1

Data from ChEMBL 36 via Core Engine