Compound Detail

CHEMBL1232415

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CC(C)(C)n1nc(Cc2cccc(Br)c2)c2c(N)ncnc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1232415
Phase	Preclinical
Structure Type	MOL
InChI Key	FTICVONBLRGQJW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

360.3

MW (Da)

3.52

ALogP

HBA

HBD

69.6

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 1 meas. best 6.42

IC50 1 meas. best 8.02

Ki 1 meas. best 4.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	8.02	8.02	9.6	1
Toxoplasma gondii CHEMBL612888	EC50	6.42	6.42	380.0	1
Unchecked CHEMBL612545	Ki	4.55	4.55	27900.0	1

Parameter	Value	Units	Species
T1/2	0.05	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	9.64	nM	8.02	Inhibition of Toxoplasma gondii RH full length CDPK1 expressed in Escherichia co...	23470217
Toxoplasma gondii	EC50	=	380.0	nM	6.42	Antiparasitic activity against wild type tachyzoites of Toxoplasma gondii RH typ...	23470217
Unchecked	Ki	=	27900.0	nM	4.55	Inhibition of N-terminal GST-tagged recombinant human MKK3 S198E/T193E mutant ex...	38157838

PubMed	DOI	Target Context	# Activities
23470217	10.1021/jm4001314	Liver microsomes	2
23470217	10.1021/jm4001314	Unchecked	1
23470217	10.1021/jm4001314	Toxoplasma gondii	1
38157838	10.1016/j.bmc.2023.117561	Unchecked	1

Data from ChEMBL 36 via Core Engine