Compound Detail

CHEMBL66389

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CC1c2c(O)nc(N)nc2NCC1CCc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL66389
Phase	Preclinical
Structure Type	MOL
InChI Key	CJYJOFHMOJCKDH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

457.5

MW (Da)

1.59

ALogP

HBA

HBD

187.8

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.31

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
L1210 CHEMBL386	IC50	6.31	6.31	490.0	1
Trifunctional purine biosynthetic protein adenosine-3 CHEMBL3690	IC50	6.14	5.03	720.0	3
Bifunctional purine biosynthesis protein ATIC CHEMBL2518	IC50	4.7	4.7	20000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
L1210	IC50	=	490.0	nM	6.31	Evaluated for cell growth inhibition of L1210 cells in cultures	3184124
Trifunctional purine biosynthetic protein adenosine-3	IC50	=	720.0	nM	6.14	Inhibition of GAR transformylase from Lactobacillus casei	3184124
Trifunctional purine biosynthetic protein adenosine-3	IC50	=	14000.0	nM	4.85	Inhibition of GAR transformylase from mammalian Manca	3184124
Bifunctional purine biosynthesis protein ATIC	IC50	=	20000.0	nM	4.7	Compound was tested for inhibition of AICAR formyltransferase	3184124
Trifunctional purine biosynthetic protein adenosine-3	IC50	=	80000.0	nM	4.1	Inhibition of GAR transformylase from mammalian L1210 cells	3184124

PubMed	DOI	Target Context	# Activities
3184124	10.1021/jm00119a018	Trifunctional purine biosynthetic protein adenosine-3	3
3184124	10.1021/jm00119a018	Dihydrofolate reductase	2
3184124	10.1021/jm00119a018	L1210	2
3184124	10.1021/jm00119a018	Thymidylate synthase	1
3184124	10.1021/jm00119a018	Bifunctional purine biosynthesis protein ATIC	1

Data from ChEMBL 36 via Core Engine