Compound Detail

CHEMBL4644558

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Nc1nc(N)c2nc(-c3ccco3)c(-c3ccco3)nc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4644558
Phase	Preclinical
Structure Type	MOL
InChI Key	RKLDAMFVFWQWFL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

294.3

MW (Da)

2.10

ALogP

HBA

HBD

129.9

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.98

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dihydrofolate reductase CHEMBL202	IC50	4.98	4.98	10400.0	1
HeLa CHEMBL399	IC50	4.84	4.725	14600.0	2
Unchecked CHEMBL612545	IC50	4.7	4.55	19800.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dihydrofolate reductase	IC50	=	10400.0	nM	4.98	Inhibition of recombinant human DHFR using dihydrofolate as substrate in presenc...	32676149
HeLa	IC50	=	14600.0	nM	4.84	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	32676149
Unchecked	IC50	=	19800.0	nM	4.7	Cytotoxicity against human Ect1 cells assessed as reduction in cell viability in...	32676149
HeLa	IC50	=	24500.0	nM	4.61	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	32676149
Unchecked	IC50	=	40100.0	nM	4.4	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
32676149	10.1021/acsmedchemlett.0c00105	Dihydrofolate reductase	1

Data from ChEMBL 36 via Core Engine