Compound Detail

CHEMBL268089

WR-159412

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Nc1nc(N)c2cc(Sc3cccc(C(F)(F)F)c3)ccc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL268089
Name	WR-159412
Phase	Preclinical
Structure Type	MOL
InChI Key	BFQQHTILCQZRGX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

336.3

MW (Da)

3.96

ALogP

HBA

HBD

77.8

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.44

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dihydrofolate reductase CHEMBL2363	IC50	7.44	7.44	36.3	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dihydrofolate reductase	IC50	=	36.31	nM	7.44	Inhibitory activity against dihydrofolate reductase of rat liver	7277385

PubMed	DOI	Target Context	# Activities
102792	10.1021/jm00208a010	Plasmodium berghei	11
102792	10.1021/jm00208a010	Plasmodium gallinaceum	8
3669022	10.1021/jm00394a038	Mus musculus	5
102792	10.1021/jm00208a010	Plasmodium falciparum	4
117107	10.1021/jm00196a019	Plasmodium falciparum	2
6737433	10.1021/jm00373a016	Dihydrofolate reductase	1
6864738	10.1021/jm00361a012	Dihydrofolate reductase	1
7392027	10.1021/jm00180a004	Dihydrofolate reductase	1
7120278	10.1021/jm00350a003	Dihydrofolate reductase	1
7277385	10.1021/jm00139a009	Dihydrofolate reductase	1
20185316	10.1016/j.bmc.2010.01.068	Plasmodium falciparum	1
1271401	10.1021/jm00227a006	Dihydrofolate reductase	1
319234	10.1021/jm00211a020	Dihydrofolate reductase	1

Data from ChEMBL 36 via Core Engine