Compound Detail

CHEMBL48296

Enter ChEMBL ID:

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

Nc1nc(N)c2nc(-c3ccccc3)c(-c3ccccc3)nc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL48296
Phase	Preclinical
Structure Type	MOL
InChI Key	DDZJPETYMUJLIW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

314.4

MW (Da)

2.92

ALogP

HBA

HBD

103.6

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 6.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425	IC50	6.62	6.62	240.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	5.07	5.07	8500.0	1
Dihydrofolate reductase CHEMBL202	IC50	4.87	4.87	13600.0	1
HeLa CHEMBL399	IC50	4.83	4.66	14800.0	2
Unchecked CHEMBL612545	IC50	4.42	4.325	38100.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase	IC50	=	240.0	nM	6.62	Inhibitory activity against Dihydrohydrofolate reductase(DHFR) of Toxoplasma gon...	12699390
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	8500.0	nM	5.07	Inhibition of recombinant PI3Kgamma	17685602
Dihydrofolate reductase	IC50	=	13600.0	nM	4.87	Inhibition of recombinant human DHFR using dihydrofolate as substrate in presenc...	32676149
HeLa	IC50	=	14800.0	nM	4.83	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	32676149
HeLa	IC50	=	32600.0	nM	4.49	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	32676149
Unchecked	IC50	=	38100.0	nM	4.42	Cytotoxicity against human Ect1 cells assessed as reduction in cell viability in...	32676149
Unchecked	IC50	=	59300.0	nM	4.23	Cytotoxicity against human Ect1 cells assessed as reduction in cell viability by...	32676149

PubMed	DOI	Target Context	# Activities
32676149	10.1021/acsmedchemlett.0c00105	Unchecked	5
32676149	10.1021/acsmedchemlett.0c00105	HeLa	3
10514281	10.1021/jm981129a	Nitric oxide synthase 3	1
12699390	10.1021/jm020466n	Bifunctional dihydrofolate reductase-thymidylate synthase	1
12699390	10.1021/jm020466n	Dihydrofolate reductase; T. gondii vs rat	1
17685602	10.1021/jm051056c	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
32676149	10.1021/acsmedchemlett.0c00105	Dihydrofolate reductase	1

Data from ChEMBL 36 via Core Engine