Compound Detail

CHEMBL495123

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Cc1nc(-c2ccc(O)c(O)c2)cs1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL495123
Phase	Preclinical
Structure Type	MOL
InChI Key	NAJCJNKRIQETEO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

207.2

MW (Da)

2.53

ALogP

HBA

HBD

53.4

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C10H9NO2S
MW	207.25
Aromatic Rings	2
Heavy Atoms	14
NP-Likeness	-0.60

Activity Summary

IC50 19 meas. best 5.88

EC50 2 meas. best 4.67

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aspartyl aminopeptidase CHEMBL1293263	IC50	5.88	5.88	1302.0	1
Unchecked CHEMBL612545	IC50	5.44	4.675	3600.0	8
Escherichia coli CHEMBL354	IC50	5.25	5.25	5600.0	1
Estrogen receptor beta CHEMBL242	IC50	4.99	4.525	10213.7	2
Zinc finger protein mex-5 CHEMBL1293319	EC50	4.67	4.67	21320.0	1
Leucine aminopeptidase CHEMBL1293313	IC50	4.6	4.6	25050.0	1
RNA-binding protein pos-1 CHEMBL1293304	EC50	4.44	4.44	36646.0	1
Bacillus subtilis CHEMBL359	IC50	4.17	4.17	67000.0	1
Priestia megaterium CHEMBL613071	IC50	4.16	4.16	69800.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aspartyl aminopeptidase	IC50	=	1302.0	nM	5.88	PUBCHEM_BIOASSAY: QFRET-based biochemical high throughput dose response assay fo...	-
Unchecked	IC50	=	3600.0	nM	5.44	Inhibition of Mycobacterium tuberculosis H37Rv MetAP1c in presence of 50 uM Fe(2...	20038112
Escherichia coli	IC50	=	5600.0	nM	5.25	Antibacterial activity against Escherichia coli D22	18785729
Unchecked	IC50	=	6640.0	nM	5.18	PUBCHEM_BIOASSAY: A biochemical assay using the ADP-Hunter methodology, purified...	-
Estrogen receptor beta	IC50	=	10213.72	nM	4.99	PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Res...	-
Unchecked	IC50	=	13000.0	nM	4.89	Inhibition of Escherichia coli BL21(DE3) methionine aminopeptidase in presence o...	18785729
Unchecked	IC50	=	20000.0	nM	4.7	Inhibition of Mycobacterium tuberculosis MetAP1c expressed in Escherichia coli l...	20038112
Zinc finger protein mex-5	EC50	=	21320.0	nM	4.67	PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden...	-
Unchecked	IC50	=	23000.0	nM	4.64	Inhibition of Escherichia coli MetAP expressed in Escherichia coli BL21(DE3) aft...	20207144
Leucine aminopeptidase	IC50	=	25050.0	nM	4.6	PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminop...	-
RNA-binding protein pos-1	EC50	=	36646.0	nM	4.44	PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden...	-
Unchecked	IC50	=	37000.0	nM	4.43	Inhibition of Mycobacterium tuberculosis H37Rv MetAP1c in presence of 50 uM Mn(2...	20038112
Bacillus subtilis	IC50	=	67000.0	nM	4.17	Antibacterial activity against Bacillus subtilis	18785729
Priestia megaterium	IC50	=	69800.0	nM	4.16	Antibacterial activity against Bacillus megaterium	18785729
Unchecked	IC50	=	76000.0	nM	4.12	Inhibition of Mycobacterium tuberculosis H37Rv MetAP1c in presence of 50 uM Co(2...	20038112
Estrogen receptor beta	IC50	=	87251.95	nM	4.06	PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Se...	-
Unchecked	IC50	=	100000.0	nM	4.0	Inhibition of Escherichia coli MetAP expressed in Escherichia coli BL21(DE3) aft...	20207144

Literature References

PubMed	DOI	Target Context	# Activities
20038112	10.1021/jm901624n	Unchecked	6
18785729	10.1021/jm8005788	Escherichia coli	5
18785729	10.1021/jm8005788	Unchecked	3
20207144	10.1016/j.bmcl.2010.02.052	Unchecked	3
18785729	10.1021/jm8005788	Bacillus subtilis	2
18785729	10.1021/jm8005788	Priestia megaterium	2

Data from ChEMBL 36 via Core Engine