Compound Detail

CHEMBL3815079

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CCCC1CCc2nc3ccccc3c(N)c2C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3815079
Phase	Preclinical
Structure Type	MOL
InChI Key	JPTPKSCWOZKIKY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

240.3

MW (Da)

3.72

ALogP

HBA

HBD

38.9

PSA (Å²)

0.87

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	5.82	5.82	1520.0	1
Trypanosoma brucei brucei CHEMBL612851	IC50	5.58	5.52	2600.0	2
J774.1 CHEMBL4296442	IC50	4.37	4.37	43000.0	1
ADMET CHEMBL612558	IC50	4.37	4.37	43000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	1520.0	nM	5.82	Antimalarial activity against chloroquine-sensitive ring-stage Plasmodium falcip...	27316542
Trypanosoma brucei brucei	IC50	=	2600.0	nM	5.58	Antitrypanosomal activity against Trypanosoma brucei brucei TC221 after 48 hrs b...	28698054
Trypanosoma brucei brucei	IC50	=	3500.0	nM	5.46	Antitrypanosomal activity against Trypanosoma brucei brucei TC221 after 72 hrs b...	28698054
ADMET	IC50	=	43000.0	nM	4.37	Cytotoxicity against mouse J774.1 cells after 24 hrs by AlamarBlue based cytotox...	27316542
J774.1	IC50	=	43000.0	nM	4.37	Cytotoxicity against mouse J774.1 cells after 24 hrs by alamar blue assay	28698054

PubMed	DOI	Target Context	# Activities
28698054	10.1016/j.bmc.2017.06.051	Trypanosoma brucei brucei	2
27316542	10.1016/j.bmc.2016.06.003	Plasmodium falciparum	1
27316542	10.1016/j.bmc.2016.06.003	ADMET	1
28698054	10.1016/j.bmc.2017.06.051	J774.1	1
28698054	10.1016/j.bmc.2017.06.051	Unchecked	1

Data from ChEMBL 36 via Core Engine