Compound Detail

CHEMBL4577940

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N#Cc1c(C(F)(F)F)cc(NCc2ccc(F)cc2)n2c1nc1cc(Cl)c(Cl)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4577940
Phase	Preclinical
Structure Type	MOL
InChI Key	SHESVZJXZKMUHC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

453.2

MW (Da)

6.44

ALogP

HBA

HBD

53.1

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 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	6.55	6.3567	280.0	3
CHO CHEMBL613853	IC50	4.89	4.89	13000.0	1

Parameter	Value	Units	Species
T1/2	1.05	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	=	280.0	nM	6.55	Antiplasmodial activity against chloroquine-resistant asexual blood stage of Pla...	30562027
Plasmodium falciparum	IC50	=	440.0	nM	6.36	Antiplasmodial activity against chloroquine-sensitive asexual blood stage of Pla...	30562027
Plasmodium falciparum	IC50	=	690.0	nM	6.16	Antiplasmodial activity against chloroquine-sensitive final late stage of Plasmo...	30562027
CHO	IC50	=	13000.0	nM	4.89	Cytotoxicity against CHO cells after 48 hrs by MTT assay	30562027

PubMed	DOI	Target Context	# Activities
30562027	10.1021/acs.jmedchem.8b01769	ADMET	4
30562027	10.1021/acs.jmedchem.8b01769	Plasmodium falciparum	3
30562027	10.1021/acs.jmedchem.8b01769	Unchecked	2
30562027	10.1021/acs.jmedchem.8b01769	CHO	1
33479649	10.1039/D0MD00062K	Schistosoma mansoni	1

Data from ChEMBL 36 via Core Engine