Compound Detail

CHEMBL89641

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

O=C(O)CCC(NC(=O)c1ccc(NCc2ccc3ncnc(O)c3c2)cc1)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL89641
Phase	Preclinical
Structure Type	MOL
InChI Key	CSROEJXVRAZBAD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

424.4

MW (Da)

2.00

ALogP

HBA

HBD

161.7

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.37

Ki 2 meas. best 7.97

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dihydrofolate reductase CHEMBL2363	Ki	7.97	7.97	10.7	1
L1210 CHEMBL386	IC50	6.37	6.37	430.0	1
Folylpolyglutamate synthase, mitochondrial CHEMBL2890	Ki	5.7	5.7	2000.0	1
Thymidylate synthase CHEMBL5328	IC50	4.64	4.64	22720.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dihydrofolate reductase	Ki	=	10.7	nM	7.97	Compound was evaluated for the inhibition of partially purified rat liver Dihydr...	2704030
L1210	IC50	=	430.0	nM	6.37	Growth inhibitory activity on mouse L1210 cell culture	1635061
Folylpolyglutamate synthase, mitochondrial	Ki	=	2000.0	nM	5.7	Binding affinity towards Folyl polyglutamate synthetase (FPGS)	1635061
Thymidylate synthase	IC50	=	22720.0	nM	4.64	Inhibitory concentration of compound to inhibit Thymidylate synthase (TS) in L12...	2704030

PubMed	DOI	Target Context	# Activities
1635061	10.1021/jm00092a013	Folylpolyglutamate synthase, mitochondrial	2
2704030	10.1021/jm00124a018	Thymidylate synthase	1
2704030	10.1021/jm00124a018	Dihydrofolate reductase	1
2704030	10.1021/jm00124a018	L1210	1
1635061	10.1021/jm00092a013	L1210	1

Data from ChEMBL 36 via Core Engine