Compound Detail

CHEMBL45152

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O=c1c2ccccc2sn1-c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL45152
Phase	Preclinical
Structure Type	MOL
InChI Key	KDMQSUUXKLZVNU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

227.3

MW (Da)

3.05

ALogP

HBA

HBD

22.0

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C13H9NOS
MW	227.29
Aromatic Rings	3
Heavy Atoms	16
NP-Likeness	-1.04

Activity Summary

IC50 27 meas. best 7.21

EC50 8 meas. best 7.52

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma brucei CHEMBL612849	EC50	7.52	7.52	30.0	1
Trypanosoma brucei gambiense CHEMBL613768	IC50	7.21	7.21	61.0	1
Trypanosoma brucei brucei CHEMBL612851	IC50	7.04	7.04	92.0	1
Replicase polyprotein 1ab CHEMBL4523582	IC50	6.89	6.6967	130.0	3
Unchecked CHEMBL612545	IC50	6.8	6.48	160.0	4
Unchecked CHEMBL612545	EC50	6.64	5.2267	227.0	3
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	6.58	6.58	263.0	1
Caspase-3 CHEMBL2334	IC50	6.27	6.27	532.8	1
Plasmodium falciparum CHEMBL364	IC50	6.13	6.13	740.0	1
Streptococcus sp. 'group A' CHEMBL612389	EC50	6.05	6.05	888.0	1
Phosphoethanolamine/phosphocholine phosphatase CHEMBL6113	IC50	6.03	6.03	940.0	2
Streptokinase A CHEMBL1293228	EC50	5.95	5.95	1114.0	1
Hexokinase CHEMBL1741201	IC50	5.95	5.95	1110.7	1
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase CHEMBL1741212	IC50	5.94	5.35	1150.0	3
Bos taurus CHEMBL613489	IC50	5.52	5.52	3000.0	2
Streptococcus CHEMBL612313	EC50	5.38	5.38	4171.0	1
DNA dC->dU-editing enzyme APOBEC-3G CHEMBL1741217	IC50	5.19	5.19	6400.0	1
Mannose-6-phosphate isomerase CHEMBL2758	IC50	5.19	5.06	6400.0	4
Glucose-6-phosphate 1-dehydrogenase CHEMBL5347	IC50	5.05	5.05	8870.0	1
Phosphomannomutase 2 CHEMBL1741162	IC50	4.43	4.43	36900.0	1
Mitochondrial peptide methionine sulfoxide reductase CHEMBL2007622	EC50	4.1	4.1	79282.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma brucei	EC50	=	30.0	nM	7.52	Antitrypanosomal activity against Trypanosoma brucei bloodstream forms after 72 ...	28043795
Trypanosoma brucei gambiense	IC50	=	61.0	nM	7.21	Anti-parasitic activity against Trypanosoma brucei gambiense MBA	30453246
Trypanosoma brucei brucei	IC50	=	92.0	nM	7.04	Anti-parasitic activity against Trypanosoma brucei brucei AnTat1.1E	30453246
Replicase polyprotein 1ab	IC50	=	130.0	nM	6.89	Inhibition of SARS-CoV-2 Main protease by FRET assay	36169610
Replicase polyprotein 1ab	IC50	=	130.0	nM	6.89	Inhibition of recombinant SARS-CoV2 6xHis-tag-Main protease containing modified ...	38048696
Unchecked	IC50	=	160.0	nM	6.8	Inhibition of Metallo-beta-lactamase NDM-1 in Escherichia coli BL21 (DE3) assess...	32707526
Unchecked	IC50	=	160.0	nM	6.8	Inhibition of NDM-1 (unknown origin)	34391033
Unchecked	EC50	=	227.0	nM	6.64	PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to...	-
Unchecked	IC50	=	241.5	nM	6.62	Inhibition of wild type Candida albicans Fructose-1,6-Bisphosphate Aldolase tran...	35099959
Trypanosoma brucei rhodesiense	IC50	=	263.0	nM	6.58	Anti-parasitic activity against Trypanosoma brucei rhodesiense STIB 851	30453246
Replicase polyprotein 1ab	IC50	=	490.0	nM	6.31	Inhibition of SARS CoV-2 Main protease using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 pepti...	34798775
Caspase-3	IC50	=	532.8	nM	6.27	Inhibition of recombinant human caspase-3 using Ac-LDEVD-AMC as substrate assess...	23632366
Plasmodium falciparum	IC50	=	740.0	nM	6.13	Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 af...	28159413
Streptococcus sp. 'group A'	EC50	=	888.0	nM	6.05	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Phosphoethanolamine/phosphocholine phosphatase	IC50	=	941.0	nM	6.03	PUBCHEM_BIOASSAY: SAR assay for compounds that inhibit PHOSPHO1. (Class of assay...	-
Phosphoethanolamine/phosphocholine phosphatase	IC50	=	940.0	nM	6.03	Inhibition of PHOSPHO1 phosphoethanolamine activity (unknown origin) assessed as...	25124115
Streptokinase A	EC50	=	1114.0	nM	5.95	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Hexokinase	IC50	=	1110.67	nM	5.95	PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexoki...	-
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	IC50	=	1150.0	nM	5.94	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
Unchecked	IC50	=	2000.0	nM	5.7	Inhibition of recombinant Trypanosoma brucei His6-tagged HK1 expressed in Escher...	28043795

Literature References

PubMed	DOI	Target Context	# Activities
27073054	10.1016/j.bmc.2016.03.060	Staphylococcus aureus	34
28159413	10.1016/j.bmcl.2017.01.027	Staphylococcus aureus	6
27073054	10.1016/j.bmc.2016.03.060	Staphylococcus epidermidis	4
30453246	10.1016/j.ejmech.2018.11.013	Unchecked	3
-	10.6019/EOS300108	HepG2	2
27073054	10.1016/j.bmc.2016.03.060	Mus musculus	2
28159413	10.1016/j.bmcl.2017.01.027	Trichophyton mentagrophytes	2
28159413	10.1016/j.bmcl.2017.01.027	Aspergillus fumigatus	2
28159413	10.1016/j.bmcl.2017.01.027	Escherichia coli	2
28159413	10.1016/j.bmcl.2017.01.027	Candida albicans	2
28159413	10.1016/j.bmcl.2017.01.027	Sporothrix schenckii	2
27073054	10.1016/j.bmc.2016.03.060	Enterococcus faecalis	2
28159413	10.1016/j.bmcl.2017.01.027	Candida parapsilosis	2
28159413	10.1016/j.bmcl.2017.01.027	Pseudomonas aeruginosa	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
28159413	10.1016/j.bmcl.2017.01.027	Klebsiella pneumoniae	2
28159413	10.1016/j.bmcl.2017.01.027	Cryptococcus neoformans	2
4067991	10.1021/jm00149a021	Cavia porcellus	2
4067991	10.1021/jm00149a021	Rattus norvegicus	2
38048696	10.1016/j.ejmech.2023.115979	Replicase polyprotein 1ab	1

Data from ChEMBL 36 via Core Engine