Compound Detail

CHEMBL4636934

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N#Cc1ccnc(Oc2nn(C3CC3)c3ncnc(N)c23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4636934
Phase	Preclinical
Structure Type	MOL
InChI Key	LEWOTMFIDXXVLV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

293.3

MW (Da)

1.80

ALogP

HBA

HBD

115.5

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.66

EC50 1 meas. best 6.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Calmodulin-domain protein kinase 1 CHEMBL1781862	IC50	7.66	7.66	21.7	1
Unchecked CHEMBL612545	IC50	7.66	7.66	22.0	1
Toxoplasma gondii CHEMBL612888	EC50	6.16	6.16	696.0	1

Parameter	Value	Units	Species
T1/2	2.417	hr	Mus musculus
T1/2	2.417	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	22.0	nM	7.66	Inhibition of Toxoplasma gondii full-length wild-type C-terminal His-tagged CDPK...	32420739
Calmodulin-domain protein kinase 1	IC50	=	21.7	nM	7.66	Inhibition Assay: Certain of the compounds prepared as described above were assa...	-
Toxoplasma gondii	EC50	=	696.0	nM	6.16	Antiparasitic activity against 2F clone of type 1 Toxoplasma gondii RH tachyzoit...	32420739

PubMed	DOI	Target Context	# Activities
32420739	10.1021/acs.jmedchem.0c00419	ADMET	2
32420739	10.1021/acs.jmedchem.0c00419	Unchecked	1
32420739	10.1021/acs.jmedchem.0c00419	Toxoplasma gondii	1

Data from ChEMBL 36 via Core Engine