Compound Detail

CHEMBL64404

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COc1ccc2c(c1)Nc1ccccc1S2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL64404
Phase	Preclinical
Structure Type	MOL
InChI Key	DLYKFPHPBCTAKD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

229.3

MW (Da)

3.90

ALogP

HBA

HBD

21.3

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.7

EC50 1 meas. best 5.76

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Polyunsaturated fatty acid 5-lipoxygenase CHEMBL312	IC50	7.7	7.7	20.0	1
NADPH oxidase 1 CHEMBL1287628	IC50	6.04	6.04	912.7	1
HT-1080 CHEMBL614580	EC50	5.76	5.76	1748.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Polyunsaturated fatty acid 5-lipoxygenase	IC50	=	20.0	nM	7.7	In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1)...	2113951
NADPH oxidase 1	IC50	=	912.7	nM	6.04	PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay t...	-
HT-1080	EC50	=	1748.0	nM	5.76	Inhibition of erastin-induced ferroptosis in human HT-1080 cells assessed as cel...	33065375

PubMed	DOI	Target Context	# Activities
37643545	10.1016/j.ejmech.2023.115733	Staphylococcus aureus	3
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
2113951	10.1021/jm00169a035	Polyunsaturated fatty acid 5-lipoxygenase	1
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1
33065375	10.1016/j.ejmech.2020.112842	HT-1080	1
37643545	10.1016/j.ejmech.2023.115733	Escherichia coli	1
37643545	10.1016/j.ejmech.2023.115733	Erythrocyte	1

Data from ChEMBL 36 via Core Engine