Compound Detail

CHEMBL4218788

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Nc1nc(N)c2cc(NCc3ccc(CCNC(=O)c4ccc(F)cc4)cc3)ccc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4218788
Phase	Preclinical
Structure Type	MOL
InChI Key	NCNBXHWLYRNNFF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

430.5

MW (Da)

3.52

ALogP

HBA

HBD

119.0

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.93

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL1939	IC50	6.93	6.93	118.0	1
Plasmodium falciparum CHEMBL364	IC50	6.41	6.41	390.9	1
Cysteine protease falcipain-2 CHEMBL5801	IC50	5.17	5.17	6700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase	IC50	=	118.0	nM	6.93	Inhibition of Plasmodium falciparum DHFR using DHF as substrate preincubated for...	29111368
Plasmodium falciparum	IC50	=	390.9	nM	6.41	Antimalarial activity against mid-ring stage of multidrug-sensitive Plasmodium f...	29111368
Cysteine protease falcipain-2	IC50	=	6700.0	nM	5.17	Inhibition of Plasmodium falciparum FP2 using Z-Leu-Arg-AMC as substrate preincu...	29111368

PubMed	DOI	Target Context	# Activities
29111368	10.1016/j.bmc.2017.10.017	Cysteine protease falcipain-2	2
29111368	10.1016/j.bmc.2017.10.017	Bifunctional dihydrofolate reductase-thymidylate synthase	2
29111368	10.1016/j.bmc.2017.10.017	Plasmodium falciparum	1

Data from ChEMBL 36 via Core Engine