Compound Detail

CHEMBL4549480

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cc1ccc(CNc2cc(C(F)(F)F)c(C#N)c3nc4cc(Cl)c(Cl)cc4n23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4549480
Phase	Preclinical
Structure Type	MOL
InChI Key	ONERYKWILUTFFA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

449.3

MW (Da)

6.61

ALogP

HBA

HBD

53.1

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Schistosoma mansoni CHEMBL612893	IC50	6.7	6.7	200.0	1
Plasmodium falciparum CHEMBL364	IC50	6.4	6.31	400.0	2
CHO CHEMBL613853	IC50	5.22	5.22	6060.0	1

Parameter	Value	Units	Species
T1/2	0.9333	hr	Mus musculus
T1/2	2.5	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Schistosoma mansoni	IC50	=	200.0	nM	6.7	Antischistosomal activity against Schistosoma mansoni incubated for 72 hrs by mi...	33479649
Plasmodium falciparum	IC50	=	400.0	nM	6.4	Antiplasmodial activity against chloroquine-sensitive asexual blood stage of Pla...	30562027
Plasmodium falciparum	IC50	=	600.0	nM	6.22	Antiplasmodial activity against chloroquine-sensitive final late stage of Plasmo...	30562027
CHO	IC50	=	6060.0	nM	5.22	Cytotoxicity against CHO cells after 48 hrs by MTT assay	30562027

PubMed	DOI	Target Context	# Activities
30562027	10.1021/acs.jmedchem.8b01769	Plasmodium falciparum	4
30562027	10.1021/acs.jmedchem.8b01769	ADMET	4
30562027	10.1021/acs.jmedchem.8b01769	CHO	1
30562027	10.1021/acs.jmedchem.8b01769	Unchecked	1
33479649	10.1039/D0MD00062K	Schistosoma mansoni	1

Data from ChEMBL 36 via Core Engine