Compound Detail

CHEMBL90358

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Cc1ccc(N2C(N)=NC(N)=NC2C(C)C)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL90358
Phase	Preclinical
Structure Type	MOL
InChI Key	VZUPZCGJBVZOJK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

245.3

MW (Da)

1.43

ALogP

HBA

HBD

80.0

PSA (Å²)

0.83

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 5.46

Ki 2 meas. best 6.78

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL1939	Ki	6.78	6.31	167.0	2
Plasmodium falciparum CHEMBL364	IC50	5.46	5.27	3446.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase	Ki	=	167.0	nM	6.78	Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reduct...	10893311
Bifunctional dihydrofolate reductase-thymidylate synthase	Ki	=	1460.0	nM	5.84	Inhibition constant (Ki mut) against A16V+S108T Mutant DHFRs of Plasmodium falci...	10893311
Plasmodium falciparum	IC50	=	3446.0	nM	5.46	Inhibition of Plasmodium falciparum T9/94 mutant	10893311
Plasmodium falciparum	IC50	=	8223.0	nM	5.08	Growth inhibition (IC50) against Plasmodium falciparum wild-type TM4/8.2	10893311

PubMed	DOI	Target Context	# Activities
10893311	10.1021/jm0009181	Bifunctional dihydrofolate reductase-thymidylate synthase	6
10893311	10.1021/jm0009181	Plasmodium falciparum	2

Data from ChEMBL 36 via Core Engine