Compound Detail

CHEMBL417461

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CC1(C)N=C(N)N=C(N)N1c1cccc(COc2cccc(Cl)c2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL417461
Phase	Preclinical
Structure Type	MOL
InChI Key	JEJKECLVSUQMHZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

357.9

MW (Da)

3.10

ALogP

HBA

HBD

89.2

PSA (Å²)

0.88

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 7.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dihydrofolate reductase CHEMBL1926	Ki	7.92	7.92	12.0	1
Dihydrofolate reductase CHEMBL2575	Ki	7.18	7.18	66.1	1
Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL4614	Ki	6.65	6.65	223.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dihydrofolate reductase	Ki	=	12.02	nM	7.92	Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.	7699713
Dihydrofolate reductase	Ki	=	66.07	nM	7.18	Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR...	6420569
Bifunctional dihydrofolate reductase-thymidylate synthase	Ki	=	223.87	nM	6.65	Inhibition of dihydrofolate reductase (DHFR) from Leishmania major	3599028

PubMed	DOI	Target Context	# Activities
6796688	10.1021/jm00144a010	Lacticaseibacillus casei	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
7057420	10.1021/jm00344a012	L5178Y	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