Compound Detail

CHEMBL443013

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CCCC1N=C(N)N=C(N)N1c1ccc(C)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL443013
Phase	Preclinical
Structure Type	MOL
InChI Key	JOIGYABBXVVXCW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

245.3

MW (Da)

1.57

ALogP

HBA

HBD

80.0

PSA (Å²)

0.85

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.82

Ki 2 meas. best 7.86

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL1939	Ki	7.86	7.295	13.7	2
Plasmodium falciparum CHEMBL364	IC50	6.82	6.8	152.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase	Ki	=	13.7	nM	7.86	Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reduct...	10893311
Plasmodium falciparum	IC50	=	152.0	nM	6.82	Inhibition of Plasmodium falciparum T9/94 mutant	10893311
Plasmodium falciparum	IC50	=	167.0	nM	6.78	Growth inhibition (IC50) against Plasmodium falciparum wild-type TM4/8.2	10893311
Bifunctional dihydrofolate reductase-thymidylate synthase	Ki	=	188.0	nM	6.73	Inhibition constant (Ki mut) against A16V+S108T Mutant DHFRs of Plasmodium falci...	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