Compound Detail

CHEMBL4635593

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Nc1nc(N)c2nc3c4cccnc4c4ncccc4c3nc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4635593
Phase	Preclinical
Structure Type	MOL
InChI Key	XXFKVBZAJZDWND-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

314.3

MW (Da)

1.83

ALogP

HBA

HBD

129.4

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dihydrofolate reductase CHEMBL202	IC50	5.24	5.24	5800.0	1
HeLa CHEMBL399	IC50	5.2	5.105	6300.0	2
Unchecked CHEMBL612545	IC50	4.86	4.78	13900.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dihydrofolate reductase	IC50	=	5800.0	nM	5.24	Inhibition of recombinant human DHFR using dihydrofolate as substrate in presenc...	32676149
HeLa	IC50	=	6300.0	nM	5.2	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	32676149
HeLa	IC50	=	9800.0	nM	5.01	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	32676149
Unchecked	IC50	=	13900.0	nM	4.86	Cytotoxicity against human Ect1 cells assessed as reduction in cell viability in...	32676149
Unchecked	IC50	=	20000.0	nM	4.7	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