Compound Detail

CHEMBL22973

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Nc1nc(O)c2cc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL22973
Phase	Preclinical
Structure Type	MOL
InChI Key	UQFCLENKCDVITL-INIZCTEOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

439.4

MW (Da)

1.58

ALogP

HBA

HBD

187.8

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dihydrofolate reductase CHEMBL2363	IC50	7.64	7.64	23.0	1
Dihydrofolate reductase CHEMBL3243913	IC50	5.8	5.8	1600.0	1
Thymidylate synthase CHEMBL1952	IC50	5.57	5.57	2700.0	1
Thymidylate synthase CHEMBL3160	IC50	5.0	4.5	10000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dihydrofolate reductase	IC50	=	23.0	nM	7.64	Inhibition of rat liver dihydrofolate reductase using dihydrofolate as substrate	850245
Dihydrofolate reductase	IC50	=	1600.0	nM	5.8	Inhibition of Streptococcus faecium dihydrofolate reductase using dihydrofolate ...	850245
Thymidylate synthase	IC50	=	2700.0	nM	5.57	Ability to inhibit thymidylate synthase derived from human leukemia K562 cells	3470522
Thymidylate synthase	IC50	=	10000.0	nM	5.0	Evaluated for the inhibition of thymidylate synthase in permeabilised L1210 cell...	3599032
Thymidylate synthase	IC50	=	100000.0	nM	4.0	Evaluated for the inhibition of thymidylate synthase in intact L1210 cells	3599032

PubMed	DOI	Target Context	# Activities
20485427	10.1038/nature09107	Plasmodium falciparum	4
3599032	10.1021/jm00390a025	Thymidylate synthase	2
850245	10.1021/jm00214a030	Dihydrofolate reductase	2
3470522	10.1021/jm00387a016	Thymidylate synthase	1
20485427	10.1038/nature09107	Unchecked	1
20485427	10.1038/nature09107	HepG2	1

Data from ChEMBL 36 via Core Engine