Compound Detail

CHEMBL280726

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CCCCCCCCCCCOc1cccc(N2C(N)=NC(N)=NC2(C)C)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL280726
Phase	Preclinical
Structure Type	MOL
InChI Key	QPXDTEXOMMULLS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

387.6

MW (Da)

4.78

ALogP

HBA

HBD

89.2

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 7.73

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dihydrofolate reductase CHEMBL1926	Ki	7.73	7.73	18.6	1
Dihydrofolate reductase CHEMBL2575	Ki	6.56	6.56	275.4	1
Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL4614	Ki	6.01	6.01	977.2	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dihydrofolate reductase	Ki	=	18.62	nM	7.73	Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.	7699713
Dihydrofolate reductase	Ki	=	275.42	nM	6.56	Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR...	6420569
Bifunctional dihydrofolate reductase-thymidylate synthase	Ki	=	977.24	nM	6.01	Inhibition of dihydrofolate reductase (DHFR) from Leishmania major	3599028

PubMed	DOI	Target Context	# Activities
6796688	10.1021/jm00144a010	Lacticaseibacillus casei	2
3934385	10.1021/jm00150a026	Escherichia coli	2
6699880	10.1021/jm00369a019	Dihydrofolate reductase	2
7699713	10.1021/jm00006a016	Dihydrofolate reductase	1
3599028	10.1021/jm00390a017	Bifunctional dihydrofolate reductase-thymidylate synthase	1
6796688	10.1021/jm00144a010	Dihydrofolate reductase	1
7057421	10.1021/jm00344a013	L5178Y	1
3934385	10.1021/jm00150a026	Dihydrofolate reductase type 1	1
6420569	10.1021/jm00368a006	Dihydrofolate reductase	1

Data from ChEMBL 36 via Core Engine