Compound Detail

CHEMBL2349419

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2349419
Phase	Preclinical
Structure Type	MOL
InChI Key	PMXCVRHYQZTQIN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

492.6

MW (Da)

2.25

ALogP

HBA

HBD

182.0

PSA (Å²)

0.07

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 5 meas. best 6.96

IC50 1 meas. best 4.71

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Kd	6.96	6.752	110.0	5
T-24 CHEMBL614774	IC50	4.71	4.71	19500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Kd	=	110.0	nM	6.96	Binding affinity to human NRAS G-quadruplex FAM-GGGAGGGGCGGGUCUGGG-TAMRA RNA ass...	23458775
Unchecked	Kd	=	130.0	nM	6.89	Binding affinity to human telomeric G-quadruplex FAM-TTAGGGTTAGGGTTAGGGTTAGGG-TA...	23458775
Unchecked	Kd	=	180.0	nM	6.75	Binding affinity to mouse KRAS G-quadruplex FAM-GCGGGAGGGAGGGAAGGAGGGAGGGAGGGAG-...	23458775
Unchecked	Kd	=	230.0	nM	6.64	Binding affinity to human HRAS2 G-quadruplex FAM-CGGGGCGGGGCGGGGGCGGGGGCG-TAMRA ...	23458775
Unchecked	Kd	=	300.0	nM	6.52	Binding affinity to human HRAS1 G-quadruplex FAM-TCGGGTTGCGGGCGCAGGGCACGGGCG-TAM...	23458775
T-24	IC50	=	19500.0	nM	4.71	Cytotoxicity against human T24 cells expressing mutant HRAS at 1 to 30 uM after ...	23458775

PubMed	DOI	Target Context	# Activities
23458775	10.1021/jm3019063	Unchecked	20
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