Compound Detail

CHEMBL3128021

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Cc1cc2nc(-c3nccs3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3128021
Phase	Preclinical
Structure Type	MOL
InChI Key	RLRIWYVVMLSWOC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

387.5

MW (Da)

3.87

ALogP

HBA

HBD

108.5

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.03

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dihydrofolate reductase CHEMBL202	Ki	7.03	7.03	93.0	2

Parameter	Value	Units	Species
AUC	2400.0	ng.hr.mL-1	Mus musculus
CL	35.0	mL.min-1.kg-1	Mus musculus
T1/2	1.4	hr	Mus musculus
Vd	4.4	L.kg-1	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dihydrofolate reductase	Ki	=	93.0	nM	7.03	Inhibition of human DHFR using dihydrofolate as substrate preincubated for 10 mi...	24428639
Dihydrofolate reductase	Ki	=	93.5	nM	7.03	Inhibition Assay: Antibacterial activity as measured by the minimal inhibitory c...	-

PubMed	DOI	Target Context	# Activities
24428639	10.1021/jm401204g	Streptococcus pneumoniae	12
24428639	10.1021/jm401204g	Staphylococcus aureus	6
24428639	10.1021/jm401204g	Mus musculus	4
24428639	10.1021/jm401204g	Dihydrofolate reductase	2
24625106	10.1021/jm500039e	Staphylococcus aureus	2
24428639	10.1021/jm401204g	Plasma	1
24428639	10.1021/jm401204g	Unchecked	1

Data from ChEMBL 36 via Core Engine