Compound Detail

CHEMBL4633197

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Nc1ncnc2c1c(Oc1cccc(Cl)c1)nn2[C@H]1C[C@H](O)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4633197
Phase	Preclinical
Structure Type	MOL
InChI Key	KFZOOQPBZNQBCN-MGCOHNPYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

331.8

MW (Da)

2.55

ALogP

HBA

HBD

99.1

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.93

EC50 1 meas. best 6.73

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Calmodulin-domain protein kinase 1 CHEMBL1781862	IC50	7.93	7.93	11.8	1
Unchecked CHEMBL612545	IC50	7.92	7.92	12.0	1
Toxoplasma gondii CHEMBL612888	EC50	6.73	6.73	185.0	1

Parameter	Value	Units	Species
t1/2	-	-	Mus musculus
t1/2	-	-	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Calmodulin-domain protein kinase 1	IC50	=	11.8	nM	7.93	Inhibition Assay: Certain of the compounds prepared as described above were assa...	-
Unchecked	IC50	=	12.0	nM	7.92	Inhibition of Toxoplasma gondii full-length wild-type C-terminal His-tagged CDPK...	32420739
Toxoplasma gondii	EC50	=	185.0	nM	6.73	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