Compound Detail

CHEMBL4638232

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Nc1nc2[nH]c(CCCN(C(=O)C(F)(F)F)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4638232
Phase	Preclinical
Structure Type	MOL
InChI Key	WNMJNDYPFZLFMO-HNNXBMFYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

552.5

MW (Da)

1.41

ALogP

HBA

HBD

211.6

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.41

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	8.41	7.6533	3.9	3
Trifunctional purine biosynthetic protein adenosine-3 CHEMBL3972	IC50	8.27	8.27	5.3	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	3.87	nM	8.41	Inhibition of GARFTase in Chinese Hamster D4 cells expressing human FRbeta asses...	32503687
Trifunctional purine biosynthetic protein adenosine-3	IC50	=	5.35	nM	8.27	Inhibition of GARFTase in human KB cells expressing RFC/FRalpha/PCFT assessed as...	32503687
Unchecked	IC50	=	5.78	nM	8.24	Inhibition of GARFTase in Chinese Hamster RT16 cells expressing human FRalpha as...	32503687
Unchecked	IC50	=	487.0	nM	6.31	Inhibition of GARFTase in Chinese Hamster MTXRII-OuaR2-4 R2 cells expressing hum...	32503687

PubMed	DOI	Target Context	# Activities
32503687	10.1016/j.bmc.2020.115544	Unchecked	6
32503687	10.1016/j.bmc.2020.115544	Trifunctional purine biosynthetic protein adenosine-3	6

Data from ChEMBL 36 via Core Engine