Compound Detail

CHEMBL584442

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CC[n+]1c(C=C2C=C(C)OC(C)=C2)sc2ccccc21.[Cl-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL584442
Phase	Preclinical
Structure Type	MOL
InChI Key	YMULGISUMVDGFM-UHFFFAOYSA-M
Parent Compound	CHEMBL1197747
Active Moiety	CHEMBL1197747

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

284.4

MW (Da)

4.43

ALogP

HBA

HBD

13.1

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C17H18ClNOS
MW	319.86
Aromatic Rings	2
Heavy Atoms	20
NP-Likeness	-0.48

Activity Summary

EC50 9 meas. best 8.22

IC50 4 meas. best 6.61

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	8.22	6.3067	6.0	3
Plasmodium falciparum CHEMBL364	EC50	6.92	6.875	119.3	2
Plasmodium yoelii CHEMBL612889	IC50	6.61	6.61	244.7	1
Unchecked CHEMBL612545	IC50	5.72	5.72	1900.0	1
ATP-dependent molecular chaperone HSP82 CHEMBL1293251	EC50	5.68	4.965	2082.0	2
Jurkat CHEMBL397	IC50	5.4	5.4	3990.0	1
COUP transcription factor 2 CHEMBL1961790	IC50	5.35	5.35	4510.0	1
Serine/threonine-protein phosphatase CHEMBL1293271	EC50	4.53	4.53	29575.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	6.0	nM	8.22	PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Primary HTS to Identify ...	-
Plasmodium falciparum	EC50	=	119.3	nM	6.92	NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ...	18579783
Plasmodium falciparum	EC50	=	147.1	nM	6.83	NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati...	18579783
Unchecked	EC50	=	239.0	nM	6.62	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t...	-
Plasmodium yoelii	IC50	=	244.7	nM	6.61	NOVARTIS: Antimalarial liver stage activity measured as reduction in Plasmodium ...	22096101
Unchecked	IC50	=	1900.0	nM	5.72	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of bot...	-
ATP-dependent molecular chaperone HSP82	EC50	=	2082.0	nM	5.68	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors...	-
Jurkat	IC50	=	3990.0	nM	5.4	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of b...	-
COUP transcription factor 2	IC50	=	4510.0	nM	5.35	PubChem BioAssay. Luminescence-based cell-based high throughput dose response as...	-
Serine/threonine-protein phosphatase	EC50	=	29575.0	nM	4.53	PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors...	-
ATP-dependent molecular chaperone HSP82	EC50	=	55889.0	nM	4.25	PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors...	-
Unchecked	EC50	=	83752.0	nM	4.08	PUBCHEM_BIOASSAY: Screen for small molecule probes relevant to Friedreichs ataxi...	-

Literature References

PubMed	DOI	Target Context	# Activities
22096101	10.1126/science.1211936	Plasmodium yoelii	3
18579783	10.1073/pnas.0802982105	Plasmodium falciparum	2
18579783	10.1073/pnas.0802982105	Unchecked	1
18579783	10.1073/pnas.0802982105	Huh-7	1

Data from ChEMBL 36 via Core Engine