Compound Detail

CHEMBL20874

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CCc1cccc(N2C(N)=NC(N)=NC2(C)C)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL20874
Phase	Preclinical
Structure Type	MOL
InChI Key	MBNBZXNACITBKV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

245.3

MW (Da)

1.43

ALogP

HBA

HBD

80.0

PSA (Å²)

0.83

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dihydrofolate reductase CHEMBL1809	Ki	7.22	7.22	60.3	1
Dihydrofolate reductase CHEMBL2575	Ki	7.0	7.0	100.0	1
Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL4614	Ki	5.71	5.71	1949.8	1
Dihydrofolate reductase CHEMBL2902	Ki	5.4	5.4	3981.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dihydrofolate reductase	Ki	=	60.26	nM	7.22	Inhibition of dihydrofolate reductase from Pneumocystis carinii.	7699713
Dihydrofolate reductase	Ki	=	100.0	nM	7.0	Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR...	6420569
Bifunctional dihydrofolate reductase-thymidylate synthase	Ki	=	1949.84	nM	5.71	Inhibition of dihydrofolate reductase (DHFR) from Leishmania major	3599028
Dihydrofolate reductase	Ki	=	3981.07	nM	5.4	Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)	6420569

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
9379435	10.1021/jm970211n	Dihydrofolate reductase	1

Data from ChEMBL 36 via Core Engine