Compound Detail

CHEMBL1328505

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CC1(C)Cc2c(sc(NC(=S)NC(=O)c3ccccc3)c2C(=O)O)CO1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1328505
Phase	Preclinical
Structure Type	MOL
InChI Key	ATSWBWHRHAQVFM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

390.5

MW (Da)

3.42

ALogP

HBA

HBD

87.7

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C18H18N2O4S2
MW	390.49
Aromatic Rings	2
Heavy Atoms	26
NP-Likeness	-1.63

Activity Summary

EC50 11 meas. best 7.7

IC50 2 meas. best 4.88

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Ras-related protein Rab-2A CHEMBL4105893	EC50	7.7	7.7	20.0	1
Cell division control protein 42 homolog CHEMBL6088	EC50	7.7	7.7	20.0	2
Unchecked CHEMBL612545	EC50	7.7	7.7	20.0	2
Ras-related protein Rab-7a CHEMBL4105784	EC50	7.66	7.5283	22.0	6
Phospholipase A2 CHEMBL4426	IC50	4.88	4.88	13100.0	1
Cysteine protease ATG4B CHEMBL1741221	IC50	4.68	4.68	21100.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cell division control protein 42 homolog	EC50	=	20.0	nM	7.7	Displacement of BODIPY-GTP from nucleotide binding site of wild-type GST-tagged ...	-
Cell division control protein 42 homolog	EC50	=	20.0	nM	7.7	Displacement of BODIPY-GTP from nucleotide binding site of GST-tagged activated ...	-
Unchecked	EC50	=	20.0	nM	7.7	Displacement of BODIPY-GTP from nucleotide binding site of wild-type GST-tagged ...	-
Ras-related protein Rab-2A	EC50	=	20.0	nM	7.7	Displacement of BODIPY-GTP from nucleotide binding site of wild-type GST-tagged ...	-
Unchecked	EC50	=	20.0	nM	7.7	Displacement of BODIPY-GTP from nucleotide binding site of GST-tagged activated ...	-
Ras-related protein Rab-7a	EC50	=	22.0	nM	7.66	Displacement of BODIPY-GTP from nucleotide binding site of wild-type GST-tagged ...	-
Ras-related protein Rab-7a	EC50	=	22.67	nM	7.64	Displacement of BODIPY-GTP from nucleotide binding site of wild-type GST-tagged ...	-
Ras-related protein Rab-7a	EC50	=	24.0	nM	7.62	Displacement of BODIPY-GTP from nucleotide binding site of wild-type GST-tagged ...	-
Ras-related protein Rab-7a	EC50	=	37.33	nM	7.43	Displacement of GDP from nucleotide binding site of wild-type GST-tagged Rab7 GT...	-
Ras-related protein Rab-7a	EC50	=	38.0	nM	7.42	Displacement of BODIPY-GTP from nucleotide binding site of wild-type GST-tagged ...	-
Ras-related protein Rab-7a	EC50	=	40.0	nM	7.4	Displacement of BODIPY-GDP from nucleotide binding site of wild-type GST-tagged ...	-
Phospholipase A2	IC50	=	13100.0	nM	4.88	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors ...	-
Cysteine protease ATG4B	IC50	=	21100.0	nM	4.68	PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for i...	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
-	10.6019/CHEMBL5096127	Schistosoma mansoni	2
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1

Data from ChEMBL 36 via Core Engine