Compound Detail

CHEMBL2349418

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N=C(N)NCCCNc1c2c(c(NCCNC(=N)N)c3sccc13)C(=O)c1ccccc1C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2349418
Phase	Preclinical
Structure Type	MOL
InChI Key	CZGPRIVNGYIXSU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

478.6

MW (Da)

1.86

ALogP

HBA

HBD

182.0

PSA (Å²)

0.08

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 5 meas. best 7.05

IC50 2 meas. best 5.19

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Kd	7.05	6.654	90.0	5
T-24 CHEMBL614774	IC50	5.19	5.19	6500.0	1
NIH3T3 CHEMBL614822	IC50	4.7	4.7	20000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Kd	=	90.0	nM	7.05	Binding affinity to human NRAS G-quadruplex FAM-GGGAGGGGCGGGUCUGGG-TAMRA RNA ass...	23458775
Unchecked	Kd	=	230.0	nM	6.64	Binding affinity to mouse KRAS G-quadruplex FAM-GCGGGAGGGAGGGAAGGAGGGAGGGAGGGAG-...	23458775
Unchecked	Kd	=	280.0	nM	6.55	Binding affinity to human HRAS2 G-quadruplex FAM-CGGGGCGGGGCGGGGGCGGGGGCG-TAMRA ...	23458775
Unchecked	Kd	=	280.0	nM	6.55	Binding affinity to human HRAS1 G-quadruplex FAM-TCGGGTTGCGGGCGCAGGGCACGGGCG-TAM...	23458775
Unchecked	Kd	=	330.0	nM	6.48	Binding affinity to human telomeric G-quadruplex FAM-TTAGGGTTAGGGTTAGGGTTAGGG-TA...	23458775
T-24	IC50	=	6500.0	nM	5.19	Cytotoxicity against human T24 cells expressing mutant HRAS at 1 to 30 uM after ...	23458775
NIH3T3	IC50	=	20000.0	nM	4.7	Cytotoxicity against mouse NIH/3T3 cells at 1 to 30 uM after 72 hrs by resazurin...	23458775

PubMed	DOI	Target Context	# Activities
23458775	10.1021/jm3019063	Unchecked	19
23458775	10.1021/jm3019063	T-24	8
23458775	10.1021/jm3019063	NIH3T3	6
23458775	10.1021/jm3019063	HEK293	3

Data from ChEMBL 36 via Core Engine