Compound Detail

CHEMBL11187

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Nc1nc(N)c2nc(CCOc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL11187
Phase	Preclinical
Structure Type	MOL
InChI Key	JTHMPDYXHCUKIJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

455.4

MW (Da)

0.25

ALogP

HBA

HBD

216.5

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.39

Ki 2 meas. best 4.91

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
L1210 CHEMBL386	IC50	7.39	7.39	40.4	1
Dihydrofolate reductase CHEMBL2902	IC50	6.7	6.7	200.0	1
Ehrlich CHEMBL614641	Ki	4.91	4.91	12300.0	1
HeLa CHEMBL399	IC50	4.68	4.68	21000.0	1
L1210 CHEMBL386	Ki	4.62	4.62	23700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
L1210	IC50	=	40.4	nM	7.39	Inhibitory concentration of compound in growth of L-1210 cells	6793726
Dihydrofolate reductase	IC50	=	200.0	nM	6.7	Concentration required to inhibit Lactobacillus casei derived Dihydrofolate redu...	6793726
Ehrlich	Ki	=	12300.0	nM	4.91	Rate of influx of compound into the Ehrlich cells	6793726
HeLa	IC50	=	21000.0	nM	4.68	Ability of compound to inhibit [3H]MTX influx in Hela cells	6793726
L1210	Ki	=	23700.0	nM	4.62	Rate of influx into the L1210 cells	6793726

PubMed	DOI	Target Context	# Activities
6793726	10.1021/jm00141a010	Mus musculus	4
6793726	10.1021/jm00141a010	L1210	2
6793726	10.1021/jm00141a010	HeLa	1
6793726	10.1021/jm00141a010	Lacticaseibacillus casei	1
6793726	10.1021/jm00141a010	Enterococcus faecium	1
6793726	10.1021/jm00141a010	Dihydrofolate reductase	1
6793726	10.1021/jm00141a010	Ehrlich	1

Data from ChEMBL 36 via Core Engine