Compound Detail

CHEMBL1521758

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Cc1ccc(C)c(S(=O)(=O)Nc2ccc(O)c3ccccc23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1521758
Phase	Preclinical
Structure Type	MOL
InChI Key	SEBVJYWOFMIHFC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

327.4

MW (Da)

3.96

ALogP

HBA

HBD

66.4

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.7

EC50 1 meas. best 7.13

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein RecA CHEMBL1741171	EC50	7.13	7.13	74.5	1
Glucose-6-phosphate 1-dehydrogenase CHEMBL5347	IC50	6.7	6.7	200.0	1
Plasmodium falciparum CHEMBL364	IC50	5.28	5.28	5300.0	1
Unchecked CHEMBL612545	IC50	4.66	4.63	22000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein RecA	EC50	=	74.5	nM	7.13	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
Glucose-6-phosphate 1-dehydrogenase	IC50	=	200.0	nM	6.7	Inhibition of human C-terminal His tagged G6PD overexpressed in Escherichia coli...	35239352
Plasmodium falciparum	IC50	=	5300.0	nM	5.28	Antimalarial activity against Plasmodium falciparum 3D7 incubated for 48 hrs fol...	35239352
Unchecked	IC50	=	22000.0	nM	4.66	Inhibition of Plasmodium falciparum recombinant GluPho measured for 20 to 30 min...	35239352
Unchecked	IC50	=	25000.0	nM	4.6	Antiproliferative activity against human MCF10AT1 cells	35239352

PubMed	DOI	Target Context	# Activities
35239352	10.1021/acs.jmedchem.1c01577	Unchecked	2
35239352	10.1021/acs.jmedchem.1c01577	Plasmodium falciparum	1
35239352	10.1021/acs.jmedchem.1c01577	Glucose-6-phosphate 1-dehydrogenase	1

Data from ChEMBL 36 via Core Engine