Compound Detail

CHEMBL495496

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COc1ccc2nc(NC(=N)N)nc(C)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL495496
Phase	Preclinical
Structure Type	MOL
InChI Key	KPRNJNPVSRLVHN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

231.3

MW (Da)

1.25

ALogP

HBA

HBD

96.9

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 6.15

IC50 2 meas. best 5.13

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	EC50	6.15	6.105	712.0	2
DNA polymerase CHEMBL3988586	IC50	5.13	5.13	7400.0	1
Vaccinia virus CHEMBL613493	IC50	5.13	5.13	7400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	EC50	=	712.0	nM	6.15	NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati...	18579783
Plasmodium falciparum	EC50	=	867.0	nM	6.06	NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ...	18579783
Vaccinia virus	IC50	=	7400.0	nM	5.13	Inhibition of Vaccinia virus DNA synthesis in by rapid plate assay	18808105
DNA polymerase	IC50	=	7400.0	nM	5.13	Inhibition Assay: A rapid plate DNA synthesis assay was performed using optimize...	-

PubMed	DOI	Target Context	# Activities
18808105	10.1021/jm800366g	Vaccinia virus	3
18579783	10.1073/pnas.0802982105	Plasmodium falciparum	2
18808105	10.1021/jm800366g	ADMET	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