Compound Detail

CHEMBL4218177

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COc1cccc(C(=O)NCCc2ccc(CNc3ccc4nc(N)nc(N)c4c3)cc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4218177
Phase	Preclinical
Structure Type	MOL
InChI Key	ZKPHEJNFSKQXMA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

442.5

MW (Da)

3.39

ALogP

HBA

HBD

128.2

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL1939	IC50	7.4	7.4	39.6	1
Plasmodium falciparum CHEMBL364	IC50	7.22	6.44	60.5	2
Cysteine protease falcipain-2 CHEMBL5801	IC50	5.21	5.21	6200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase	IC50	=	39.6	nM	7.4	Inhibition of Plasmodium falciparum DHFR using DHF as substrate preincubated for...	29111368
Plasmodium falciparum	IC50	=	60.5	nM	7.22	Antimalarial activity against mid-ring stage of multidrug-sensitive Plasmodium f...	29111368
Plasmodium falciparum	IC50	=	2200.0	nM	5.66	Antimalarial activity against mid-ring stage of chloroquine-resistant Plasmodium...	29111368
Cysteine protease falcipain-2	IC50	=	6200.0	nM	5.21	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	2
29111368	10.1016/j.bmc.2017.10.017	Plasmodium berghei	1

Data from ChEMBL 36 via Core Engine