Compound Detail

CHEMBL494668

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CCN(CC)CCCNc1nc2cc(OC)c(OC)cc2c2nc(-c3ccccc3)nn12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL494668
Phase	Preclinical
Structure Type	MOL
InChI Key	FCDSTYYADHPQEM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

434.5

MW (Da)

4.11

ALogP

HBA

HBD

76.8

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C24H30N6O2
MW	434.54
Aromatic Rings	4
Heavy Atoms	32
NP-Likeness	-1.47

Activity Summary

IC50 8 meas. best 6.49

EC50 6 meas. best 6.15

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium yoelii CHEMBL612889	IC50	6.49	6.49	327.0	1
Unchecked CHEMBL612545	EC50	6.15	5.39	709.0	4
Unchecked CHEMBL612545	IC50	5.96	5.39	1110.0	5
Plasmodium falciparum CHEMBL364	EC50	5.93	5.71	1168.0	2
DNA polymerase CHEMBL3988586	IC50	5.23	5.23	5900.0	1
Vaccinia virus CHEMBL613493	IC50	5.23	5.23	5900.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium yoelii	IC50	=	327.0	nM	6.49	NOVARTIS: Antimalarial liver stage activity measured as reduction in Plasmodium ...	22096101
Unchecked	EC50	=	709.0	nM	6.15	PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to...	-
Unchecked	IC50	=	1110.0	nM	5.96	PUBCHEM_BIOASSAY: HCS for Compounds that Down-Regulate Insulin Promoter Activity...	-
Plasmodium falciparum	EC50	=	1168.0	nM	5.93	NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ...	18579783
Unchecked	IC50	=	2070.0	nM	5.68	PUBCHEM_BIOASSAY: HTS Counterscreen for Detection of Compound Cytotoxicity in MI...	-
Plasmodium falciparum	EC50	=	3250.0	nM	5.49	NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati...	18579783
Unchecked	EC50	=	4577.0	nM	5.34	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the...	-
Unchecked	IC50	=	4710.0	nM	5.33	PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun...	-
Vaccinia virus	IC50	=	5900.0	nM	5.23	Inhibition of Vaccinia virus DNA synthesis in by rapid plate assay	18808105
DNA polymerase	IC50	=	5900.0	nM	5.23	Inhibition Assay: A rapid plate DNA synthesis assay was performed using optimize...	-
Unchecked	EC50	=	7103.0	nM	5.15	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the...	-
Unchecked	IC50	=	9304.0	nM	5.03	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium...	-
Unchecked	IC50	=	11140.0	nM	4.95	PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co...	-
Unchecked	EC50	=	12001.0	nM	4.92	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C...	-

Literature References

PubMed	DOI	Target Context	# Activities
18808105	10.1021/jm800366g	Vaccinia virus	3
22096101	10.1126/science.1211936	Plasmodium yoelii	3
18579783	10.1073/pnas.0802982105	Plasmodium falciparum	2
20485428	10.1038/nature09099	Plasmodium falciparum	2
18808105	10.1021/jm800366g	ADMET	1
18579783	10.1073/pnas.0802982105	Unchecked	1
18579783	10.1073/pnas.0802982105	Huh-7	1

Data from ChEMBL 36 via Core Engine