Compound Detail

CHEMBL92182

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL92182
Phase	Preclinical
Structure Type	MOL
InChI Key	VKYOSIISWISQAN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

217.3

MW (Da)

0.79

ALogP

HBA

HBD

80.0

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.33

Ki 2 meas. best 7.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL1939	Ki	7.64	7.185	23.0	2
Plasmodium falciparum CHEMBL364	IC50	6.33	6.33	462.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase	Ki	=	23.0	nM	7.64	Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reduct...	10893311
Bifunctional dihydrofolate reductase-thymidylate synthase	Ki	=	185.0	nM	6.73	Inhibition constant (Ki mut) against A16V+S108T Mutant DHFRs of Plasmodium falci...	10893311
Plasmodium falciparum	IC50	=	462.0	nM	6.33	Growth inhibition (IC50) against Plasmodium falciparum wild-type TM4/8.2	10893311
Plasmodium falciparum	IC50	=	464.0	nM	6.33	Inhibition of Plasmodium falciparum T9/94 mutant	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