Compound Detail

CHEMBL312032

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Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(N(C)C)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL312032
Phase	Preclinical
Structure Type	MOL
InChI Key	GRIAZRCYPXFJJF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

333.4

MW (Da)

2.57

ALogP

HBA

HBD

78.5

PSA (Å²)

0.90

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 7 meas. best 6.49

IC50 2 meas. best 6.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	EC50	6.49	6.41	324.0	2
Peroxisome proliferator-activated receptor gamma/Nuclear receptor corepressor 2 CHEMBL2096976	IC50	6.3	6.3	503.4	1
Photoreceptor-specific nuclear receptor CHEMBL4374	IC50	6.13	6.13	748.2	1
Unchecked CHEMBL612545	EC50	5.86	5.29	1394.0	3
H4 CHEMBL1075452	EC50	5.71	5.71	1966.0	1
Protein RecA CHEMBL1741171	EC50	5.29	5.29	5180.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	EC50	=	324.0	nM	6.49	NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati...	18579783
Plasmodium falciparum	EC50	=	467.0	nM	6.33	NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ...	18579783
Peroxisome proliferator-activated receptor gamma/Nuclear receptor corepressor 2	IC50	=	503.39	nM	6.3	PUBCHEM_BIOASSAY: Counterscreen for NR2E3 inverse agonists: TR-FRET-based bioche...	-
Photoreceptor-specific nuclear receptor	IC50	=	748.25	nM	6.13	PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay ...	-
Unchecked	EC50	=	1394.0	nM	5.86	PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to...	-
H4	EC50	=	1966.0	nM	5.71	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato...	-
Protein RecA	EC50	=	5180.0	nM	5.29	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
Unchecked	EC50	=	7495.0	nM	5.12	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Acti...	-
Unchecked	EC50	=	12957.0	nM	4.89	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato...	-

PubMed	DOI	Target Context	# Activities
18579783	10.1073/pnas.0802982105	Plasmodium falciparum	2
2391684	10.1021/jm00171a013	ADMET	1
2391684	10.1021/jm00171a013	CCRF-CEM	1
18579783	10.1073/pnas.0802982105	Unchecked	1
18579783	10.1073/pnas.0802982105	Huh-7	1
22096101	10.1126/science.1211936	Plasmodium yoelii	1

Data from ChEMBL 36 via Core Engine