Compound Detail

CHEMBL297304

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O=c1[nH]sc2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL297304
Phase	Preclinical
Structure Type	MOL
InChI Key	DMSMPAJRVJJAGA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

151.2

MW (Da)

1.59

ALogP

HBA

HBD

32.9

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C7H5NOS
MW	151.19
Aromatic Rings	2
Heavy Atoms	10
NP-Likeness	-0.76

Activity Summary

IC50 11 meas. best 6.51

EC50 2 meas. best 6.28

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Monoglyceride lipase CHEMBL3321	IC50	6.51	6.51	306.5	1
Unchecked CHEMBL612545	EC50	6.28	5.54	524.0	2
Replicase polyprotein 1ab CHEMBL4523582	IC50	6.18	6.18	660.0	1
Unchecked CHEMBL612545	IC50	6.03	5.995	926.0	2
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 CHEMBL2097170	IC50	4.91	4.91	12200.0	1
N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 CHEMBL6036	IC50	4.88	4.88	13200.0	2
Homo sapiens CHEMBL372	IC50	4.47	4.47	34000.0	1
Caspase-3 CHEMBL2334	IC50	4.33	4.33	46740.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Monoglyceride lipase	IC50	=	306.5	nM	6.51	Inhibition of recombinant rat MGL expressed in human HeLa cells using 2-oleoylgl...	31714779
Unchecked	EC50	=	524.0	nM	6.28	PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to...	-
Replicase polyprotein 1ab	IC50	=	660.0	nM	6.18	Inhibition of SARS CoV-2 Main protease using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 pepti...	34798775
Unchecked	IC50	=	926.0	nM	6.03	Inhibition of Staphylococcus aureus MurA expressed in Escherichia coli using UNA...	30321804
Unchecked	IC50	=	1100.0	nM	5.96	Inhibition of Escherichia coli MurA using UNAG and PEP as substrate preincubated...	30321804
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1	IC50	=	12200.0	nM	4.91	PUBCHEM_BIOASSAY: Homogeneous Time-Resolved Fluorescence Resonance Energy Transf...	-
N(G),N(G)-dimethylarginine dimethylaminohydrolase 1	IC50	=	13200.0	nM	4.88	Inhibition of recombinant human DDAH1 expressed in Escherichia coli BL21 Star (D...	-
N(G),N(G)-dimethylarginine dimethylaminohydrolase 1	IC50	=	13200.0	nM	4.88	Inhibition Assay: The L-citrulline assay was based upon an original test-tube me...	-
Unchecked	EC50	=	15708.0	nM	4.8	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C...	-
Homo sapiens	IC50	=	34000.0	nM	4.47	In vitro inhibitory activity against human platelet aggregation in the presence ...	4067991
Caspase-3	IC50	=	46740.0	nM	4.33	Inhibition of recombinant human caspase-3 using Ac-LDEVD-AMC as substrate assess...	23632366
Caspase-3	IC50	=	46740.0	nM	4.33	Inhibition of human recombinant caspase-3 using Ac-LDEVD-AMC as substrate after ...	24656804

Literature References

PubMed	DOI	Target Context	# Activities
30321804	10.1016/j.ejmech.2018.10.010	Unchecked	6
4067991	10.1021/jm00149a021	Rattus norvegicus	2
4067991	10.1021/jm00149a021	Cavia porcellus	2
4067991	10.1021/jm00149a021	Homo sapiens	2
30321804	10.1016/j.ejmech.2018.10.010	Cathepsin B	2
35099959	10.1021/acs.jmedchem.1c02102	Unchecked	2
23632366	10.1016/j.bmc.2013.03.075	Caspase-3	1
24656804	10.1016/j.bmc.2014.03.002	Caspase-3	1
24656804	10.1016/j.bmc.2014.03.002	Caspase-7	1
31714779	10.1021/acs.jmedchem.9b01679	Monoglyceride lipase	1
34798775	10.1021/acs.jmedchem.1c00409	Replicase polyprotein 1ab	1

Data from ChEMBL 36 via Core Engine