Compound Detail

CHEMBL21032

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CCCCCCOc1cccc(N2C(N)=NC(N)=NC2(C)C)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL21032
Phase	Preclinical
Structure Type	MOL
InChI Key	XHJWGOAUOQPFMU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

317.4

MW (Da)

2.83

ALogP

HBA

HBD

89.2

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.67

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dihydrofolate reductase CHEMBL1926	Ki	7.67	7.67	21.4	1
Dihydrofolate reductase CHEMBL2575	Ki	6.3	6.3	501.2	1
Dihydrofolate reductase CHEMBL2902	Ki	5.69	5.69	2041.7	1
Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL4614	Ki	5.4	5.4	3981.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dihydrofolate reductase	Ki	=	21.38	nM	7.67	Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.	7699713
Dihydrofolate reductase	Ki	=	501.19	nM	6.3	Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR...	6420569
Dihydrofolate reductase	Ki	=	2041.74	nM	5.69	Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)	6420569
Bifunctional dihydrofolate reductase-thymidylate synthase	Ki	=	3981.07	nM	5.4	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
9379435	10.1021/jm970211n	Dihydrofolate reductase	1

Data from ChEMBL 36 via Core Engine