Compound Detail

CHEMBL4635287

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Nc1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2[C@H]1C[C@H](O)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4635287
Phase	Preclinical
Structure Type	MOL
InChI Key	VASPNVMBWNYUAH-KYZUINATSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

366.3

MW (Da)

2.31

ALogP

HBA

HBD

112.0

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.6

EC50 1 meas. best 7.17

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.6	7.6	25.0	1
Calmodulin-domain protein kinase 1 CHEMBL1781862	IC50	7.58	7.58	26.5	1
Toxoplasma gondii CHEMBL612888	EC50	7.17	7.17	67.0	1

Parameter	Value	Units	Species
T1/2	0.85	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	=	25.0	nM	7.6	Inhibition of Toxoplasma gondii full-length wild-type C-terminal His-tagged CDPK...	32420739
Calmodulin-domain protein kinase 1	IC50	=	26.5	nM	7.58	Inhibition Assay: Certain of the compounds prepared as described above were assa...	-
Toxoplasma gondii	EC50	=	67.0	nM	7.17	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