Compound Detail

CHEMBL34158

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CC1(C)N=C(N)N=C(N)N1c1ccc(O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL34158
Phase	Preclinical
Structure Type	MOL
InChI Key	SJSNBTUQKPFFQU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

233.3

MW (Da)

0.58

ALogP

HBA

HBD

100.2

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 5.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dihydrofolate reductase CHEMBL2575	Ki	5.7	5.7	1995.3	1
Dihydrofolate reductase CHEMBL1926	Ki	5.6	5.6	2511.9	1
Dihydrofolate reductase CHEMBL2902	Ki	4.91	4.91	12302.7	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dihydrofolate reductase	Ki	=	1995.26	nM	5.7	Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR...	6420569
Dihydrofolate reductase	Ki	=	2511.89	nM	5.6	Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.	7699713
Dihydrofolate reductase	Ki	=	12302.69	nM	4.91	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
6694162	10.1021/jm00368a007	Dihydrofolate reductase	1
9379435	10.1021/jm970211n	Dihydrofolate reductase	1
7241512	10.1021/jm00137a013	Dihydrofolate reductase	1

Data from ChEMBL 36 via Core Engine