Compound Detail

CHEMBL472033

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N=C(N)NCCNc1c2c(c(NCCNC(=N)N)c3sccc13)C(=O)c1ccccc1C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL472033
Phase	Preclinical
Structure Type	MOL
InChI Key	DQDXGZRFIKVXRX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

464.6

MW (Da)

1.47

ALogP

HBA

HBD

182.0

PSA (Å²)

0.08

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 5.36

Kd 5 meas. best 6.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Kd	6.82	6.576	150.0	5
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.36	5.36	4400.0	1
T-24 CHEMBL614774	IC50	5.36	5.36	4400.0	1
Unchecked CHEMBL612545	IC50	5.16	5.16	7000.0	1
CCRF-CEM CHEMBL382	IC50	4.96	4.96	11000.0	1
HeLa CHEMBL399	IC50	4.89	4.89	13000.0	1
HCT-116 CHEMBL394	IC50	4.77	4.77	17000.0	1
L1210 CHEMBL386	IC50	4.7	4.7	20000.0	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	=	150.0	nM	6.82	Binding affinity to human telomeric G-quadruplex FAM-TTAGGGTTAGGGTTAGGGTTAGGG-TA...	23458775
Unchecked	Kd	=	250.0	nM	6.6	Binding affinity to mouse KRAS G-quadruplex FAM-GCGGGAGGGAGGGAAGGAGGGAGGGAGGGAG-...	23458775
Unchecked	Kd	=	270.0	nM	6.57	Binding affinity to human HRAS2 G-quadruplex FAM-CGGGGCGGGGCGGGGGCGGGGGCG-TAMRA ...	23458775
Unchecked	Kd	=	340.0	nM	6.47	Binding affinity to human HRAS1 G-quadruplex FAM-TCGGGTTGCGGGCGCAGGGCACGGGCG-TAM...	23458775
Unchecked	Kd	=	380.0	nM	6.42	Binding affinity to human NRAS G-quadruplex FAM-GGGAGGGGCGGGUCUGGG-TAMRA RNA ass...	23458775
T-24	IC50	=	4400.0	nM	5.36	Cytotoxicity against human T24 cells expressing mutant HRAS at 1 to 30 uM after ...	23458775
NON-PROTEIN TARGET	IC50	=	4400.0	nM	5.36	Cytotoxicity against human T24 cells harboring HRAS mutant assessed as reduction...	26057859
Unchecked	IC50	=	7000.0	nM	5.16	Cytotoxicity against hFB-hTERT6 cells by MTT assay	38387333
CCRF-CEM	IC50	=	11000.0	nM	4.96	Antiproliferative activity in human CEM cells after 72 hrs by MTT assay	30268824
HeLa	IC50	=	13000.0	nM	4.89	Antiproliferative activity in human HeLa cells after 72 hrs by MTT assay	30268824
HCT-116	IC50	=	17000.0	nM	4.77	Antiproliferative activity against human HCT-116 cells by MTT assay	38387333
NIH3T3	IC50	=	20000.0	nM	4.7	Cytotoxicity against mouse NIH/3T3 cells at 1 to 30 uM after 72 hrs by resazurin...	23458775
L1210	IC50	=	20000.0	nM	4.7	Antiproliferative activity in mouse L1210 cells after 48 hrs by MTT assay	30268824

PubMed	DOI	Target Context	# Activities
23458775	10.1021/jm3019063	Unchecked	22
23458775	10.1021/jm3019063	T-24	10
23458775	10.1021/jm3019063	NIH3T3	6
23458775	10.1021/jm3019063	HEK293	5
26057859	10.1021/acs.jmedchem.5b00409	T-24	4
30268824	10.1016/j.ejmech.2018.09.054	quadruplex DNA	3
26057859	10.1021/acs.jmedchem.5b00409	NON-PROTEIN TARGET	2
38387333	10.1016/j.ejmech.2024.116222	Unchecked	2
30268824	10.1016/j.ejmech.2018.09.054	Unchecked	2
38387333	10.1016/j.ejmech.2024.116222	ADMET	2
29140695	10.1021/acs.jmedchem.7b00622	PANC-1	2
26057859	10.1021/acs.jmedchem.5b00409	Molecular identity unknown	2
26057859	10.1021/acs.jmedchem.5b00409	HEK293	1
26633734	10.1021/acs.jmedchem.5b00859	DNA topoisomerase 1	1
19208482	10.1016/j.bmc.2009.01.047	K562	1
30268824	10.1016/j.ejmech.2018.09.054	L1210	1
30268824	10.1016/j.ejmech.2018.09.054	CCRF-CEM	1
30268824	10.1016/j.ejmech.2018.09.054	HeLa	1
26057859	10.1021/acs.jmedchem.5b00409	ADMET	1
19208482	10.1016/j.bmc.2009.01.047	HCT-116	1

Data from ChEMBL 36 via Core Engine