Compound Detail

CHEMBL20224

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CC1(C)N=C(N)N=C(N)N1c1cccc(C[Se]c2ccccc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL20224
Phase	Preclinical
Structure Type	MOL
InChI Key	HWBMRNZBDSXAMA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

386.4

MW (Da)

First in Class Prodrug

Molecular Formula	C18H21N5Se
MW	386.36

Ki 4 meas. best 8.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dihydrofolate reductase CHEMBL1809	Ki	8.42	8.42	3.8	1
Dihydrofolate reductase CHEMBL2575	Ki	7.7	7.7	19.9	1
Dihydrofolate reductase CHEMBL2902	Ki	6.76	6.76	173.8	1
Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL4614	Ki	6.56	6.56	275.4	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dihydrofolate reductase	Ki	=	3.802	nM	8.42	Inhibition of dihydrofolate reductase from Pneumocystis carinii.	7699713
Dihydrofolate reductase	Ki	=	19.95	nM	7.7	Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR...	6420569
Dihydrofolate reductase	Ki	=	173.78	nM	6.76	Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)	6420569
Bifunctional dihydrofolate reductase-thymidylate synthase	Ki	=	275.42	nM	6.56	Inhibition of dihydrofolate reductase (DHFR) from Leishmania major	3599028

PubMed	DOI	Target Context	# Activities
6699880	10.1021/jm00369a019	Dihydrofolate reductase	2
6420569	10.1021/jm00368a006	Dihydrofolate reductase	2
7699713	10.1021/jm00006a016	Dihydrofolate reductase	1
3599028	10.1021/jm00390a017	Bifunctional dihydrofolate reductase-thymidylate synthase	1

Data from ChEMBL 36 via Core Engine