Compound Detail

CHEMBL20922

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CCCCCc1ccc(OCc2cccc(N3C(N)=NC(N)=NC3(C)C)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL20922
Phase	Preclinical
Structure Type	MOL
InChI Key	RYPITQKKMGHSMZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

393.5

MW (Da)

4.18

ALogP

HBA

HBD

89.2

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dihydrofolate reductase CHEMBL1926	Ki	7.77	7.77	17.0	1
Dihydrofolate reductase CHEMBL2575	Ki	6.71	6.71	195.0	1
Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL4614	Ki	6.47	6.47	338.8	1
Dihydrofolate reductase CHEMBL2902	Ki	6.09	6.09	812.8	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dihydrofolate reductase	Ki	=	16.98	nM	7.77	Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.	7699713
Dihydrofolate reductase	Ki	=	194.98	nM	6.71	Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR...	6420569
Bifunctional dihydrofolate reductase-thymidylate synthase	Ki	=	338.84	nM	6.47	Inhibition of dihydrofolate reductase (DHFR) from Leishmania major	3599028
Dihydrofolate reductase	Ki	=	812.83	nM	6.09	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

Data from ChEMBL 36 via Core Engine