Compound Detail

CHEMBL23977

DIDEAZAFOLATE

Enter ChEMBL ID:

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

Nc1nc(O)c2cc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL23977
Name	DIDEAZAFOLATE
Phase	Preclinical
Structure Type	MOL
InChI Key	UQFCLENKCDVITL-UHFFFAOYSA-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 4 meas. best 7.47

Ki 4 meas. best 9.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dihydrofolate reductase CHEMBL2363	Ki	9.24	9.24	0.6	1
Dihydrofolate reductase CHEMBL202	IC50	7.47	7.47	34.0	1
Folylpolyglutamate synthase, mitochondrial CHEMBL2890	Ki	7.17	7.17	67.0	1
Trifunctional purine biosynthetic protein adenosine-3 CHEMBL3690	Ki	5.7	5.7	2000.0	1
Trifunctional purine biosynthetic protein adenosine-3 CHEMBL3972	Ki	5.7	5.7	2000.0	1
L1210 CHEMBL386	IC50	5.57	5.57	2700.0	1
Thymidylate synthase CHEMBL3160	IC50	5.47	5.235	3400.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dihydrofolate reductase	Ki	=	0.58	nM	9.24	Compound was evaluated for the inhibition of partially purified rat liver Dihydr...	2704030
Dihydrofolate reductase	IC50	=	34.0	nM	7.47	Inhibitory activity against dihydrofolate reductase (DHFR) obtained from human W...	3339615
Folylpolyglutamate synthase, mitochondrial	Ki	=	67.0	nM	7.17	Binding affinity towards Folyl polyglutamate synthetase (FPGS)	1635061
Trifunctional purine biosynthetic protein adenosine-3	Ki	=	2000.0	nM	5.7	Compound was evaluated for the inhibition of GAR transformylase isolated from mu...	3761327
Trifunctional purine biosynthetic protein adenosine-3	Ki	=	2000.0	nM	5.7	Inhibition of GAR transformylase isolated from murine lymphoma cell line L5178Y	3599031
L1210	IC50	=	2700.0	nM	5.57	Growth inhibitory activity on mouse L1210 cell culture	1635061
Thymidylate synthase	IC50	=	3400.0	nM	5.47	Inhibitory activity against thymidylate synthase isolated from L1210 leukemia ce...	3339615
Thymidylate synthase	IC50	=	10000.0	nM	5.0	Inhibitory activity against thymidylate synthase in the intact L1210 cells	3100797

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
4045922	10.1021/jm00148a016	Thymidylate synthase	1
4045922	10.1021/jm00148a016	Dihydrofolate reductase	1
4045922	10.1021/jm00148a016	L1210	1
3761327	10.1021/jm00160a056	Trifunctional purine biosynthetic protein adenosine-3	1
1635061	10.1021/jm00092a013	L1210	1
3339615	10.1021/jm00397a031	Thymidylate synthase	1
3339615	10.1021/jm00397a031	Dihydrofolate reductase	1
3100797	10.1021/jm00157a600	Thymidylate synthase	1
7392027	10.1021/jm00180a004	Dihydrofolate reductase	1
7120278	10.1021/jm00350a003	Dihydrofolate reductase	1
3599031	10.1021/jm00390a024	Trifunctional purine biosynthetic protein adenosine-3	1
319234	10.1021/jm00211a020	Dihydrofolate reductase	1

Data from ChEMBL 36 via Core Engine