Compound Detail

CHEMBL505670

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O=[N+]([O-])c1ccc(Sc2cccc[n+]2[O-])c2nonc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL505670
Phase	Preclinical
Structure Type	MOL
InChI Key	ICCFXXDUYSPKOL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

290.3

MW (Da)

1.92

ALogP

HBA

HBD

109.0

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 7.0

EC50 2 meas. best 5.31

Kd 1 meas. best 4.71

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Replicase polyprotein 1ab CHEMBL4523582	IC50	7.0	7.0	100.0	1
Unchecked CHEMBL612545	IC50	6.44	5.7767	360.0	3
CHO CHEMBL613853	IC50	6.35	6.35	447.5	1
Toll-like receptor 9 CHEMBL5804	IC50	5.41	5.41	3916.0	1
Protein RecA CHEMBL1741171	EC50	5.31	5.31	4930.0	1
Beta Lactamase CHEMBL1293246	IC50	5.12	5.12	7626.0	1
Unchecked CHEMBL612545	EC50	4.77	4.77	16849.0	1
Unchecked CHEMBL612545	Kd	4.71	4.71	19510.0	1
Indoleamine 2,3-dioxygenase 1 CHEMBL4685	IC50	4.62	4.62	24000.0	1
Bifunctional protein GlmU CHEMBL1293297	IC50	4.14	4.14	72600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Replicase polyprotein 1ab	IC50	=	100.0	nM	7.0	SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response ...	-
Unchecked	IC50	=	360.0	nM	6.44	Inhibition of CREB-KID/CBP-KIX domain interaction (unknown origin) after 20 hrs ...	23953193
CHO	IC50	=	447.5	nM	6.35	PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen...	-
Unchecked	IC50	=	2090.0	nM	5.68	Inhibition of CREB (unknown origin)-mediated gene transcription in HEK293T cells...	23953193
Toll-like receptor 9	IC50	=	3916.0	nM	5.41	PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as...	-
Protein RecA	EC50	=	4930.0	nM	5.31	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
Unchecked	IC50	=	6140.0	nM	5.21	Inhibition of Herpesvirus VP16-CREB (unknown origin)-mediated gene transcription...	23953193
Beta Lactamase	IC50	=	7626.0	nM	5.12	PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescen...	-
Unchecked	EC50	=	16849.0	nM	4.77	PUBCHEM_BIOASSAY: Screen for small molecule probes relevant to Friedreichs ataxi...	-
Unchecked	Kd	=	19510.0	nM	4.71	Binding affinity to Mycobacterium tuberculosis APS reductase	18855373
Indoleamine 2,3-dioxygenase 1	IC50	=	24000.0	nM	4.62	Inhibition of recombinant human IDO1 expressed in bacterial expression system us...	28011425
Bifunctional protein GlmU	IC50	=	72600.0	nM	4.14	PUBCHEM_BIOASSAY: Inhibitors of Mycobacterial Glucosamine-1-phosphate acetyl tra...	-

PubMed	DOI	Target Context	# Activities
23953193	10.1016/j.bmcl.2013.07.053	Unchecked	5
28011425	10.1016/j.ejmech.2016.12.029	Indoleamine 2,3-dioxygenase 1	5
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	2
-	10.6019/EOS300108	HepG2	1
18855373	10.1021/jm800571m	Unchecked	1
-	10.6019/EOS300044	Replicase polyprotein 1ab	1
-	10.6019/EOS300041	Replicase polyprotein 1ab	1
30562026	10.1021/acs.jmedchem.8b01720	Cystathionine gamma-lyase	1
-	10.6019/CHEMBL4495564	Chymotrypsin	1
-	10.6019/CHEMBL4296182	Cryptococcus neoformans	1
-	10.6019/CHEMBL4296182	Staphylococcus aureus	1
-	10.6019/CHEMBL4296182	HEK293	1
-	10.6019/CHEMBL4296182	Candida albicans	1
-	10.6019/CHEMBL4296182	Acinetobacter baumannii	1
-	10.6019/CHEMBL4296182	Pseudomonas aeruginosa	1
-	10.6019/CHEMBL4296182	Klebsiella pneumoniae	1
-	10.6019/CHEMBL4296182	Escherichia coli	1
28011425	10.1016/j.ejmech.2016.12.029	LLTC cell line	1
28011425	10.1016/j.ejmech.2016.12.029	Unchecked	1

Data from ChEMBL 36 via Core Engine