Compound Detail

CHEMBL304929

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

C#Cc1cccc(Nc2ncnc3cc(OC)c(OC)cc23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL304929
Phase	Preclinical
Structure Type	MOL
InChI Key	XOTGKYTUNDYTBS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

305.3

MW (Da)

3.37

ALogP

HBA

HBD

56.3

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C18H15N3O2
MW	305.34
Aromatic Rings	3
Heavy Atoms	23
NP-Likeness	-1.23

Activity Summary

IC50 11 meas. best 7.72

EC50 2 meas. best 5.19

Kd 2 meas. best 9.26

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	Kd	9.26	9.26	0.6	1
Cyclin-G-associated kinase CHEMBL4355	Kd	8.17	8.17	6.8	1
Epidermal growth factor receptor CHEMBL203	IC50	7.72	7.37	19.0	3
Cyclin-G-associated kinase CHEMBL4355	IC50	7.14	7.14	72.0	1
Fructose-1,6-bisphosphatase 1 CHEMBL3975	IC50	6.05	6.05	900.0	1
Unchecked CHEMBL612545	IC50	6.05	5.368	900.0	5
Fructose-1,6-bisphosphatase 1 CHEMBL2263	IC50	5.8	5.8	1600.0	1
dengue virus type 2 CHEMBL613966	EC50	5.19	5.19	6500.0	1
Venezuelan equine encephalitis virus CHEMBL613726	EC50	5.0	5.0	10000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	Kd	=	0.55	nM	9.26	Binding affinity to wild-type human partial length EGFR (R669 to V1011 residues)...	30973735
Cyclin-G-associated kinase	Kd	=	6.8	nM	8.17	Binding affinity to wild-type human partial length GAK (G13 to Y338 residues) ex...	30973735
Epidermal growth factor receptor	IC50	=	19.0	nM	7.72	Inhibition of EGFR in human A431 cells assessed as reduction in EGF-stimulated E...	30973735
Epidermal growth factor receptor	IC50	=	28.8	nM	7.54	Inhibition of EGFR	17889528
Cyclin-G-associated kinase	IC50	=	72.0	nM	7.14	Inhibition of tracer 5 binding to human N-terminal nano luciferase-fused GAK exp...	30973735
Epidermal growth factor receptor	IC50	=	140.0	nM	6.85	Inhibition of EGFR Leu858Arg and Thr790Met mutant by HTRF assay	20222733
Fructose-1,6-bisphosphatase 1	IC50	=	900.0	nM	6.05	Concentration required to inhibit the human liver recombinant fructose-1,6-bisph...	11140724
Unchecked	IC50	=	900.0	nM	6.05	Inhibition of human recombinant FBPase using fructose-1,6-biphosphate as substra...	22960695
Unchecked	IC50	=	920.0	nM	6.04	Antiproliferative activity against human UCH1 cells measured after 72 hrs by ala...	30973735
Fructose-1,6-bisphosphatase 1	IC50	=	1600.0	nM	5.8	Compound was evaluated for its concentration required to inhibit the porcine kid...	11140724
Unchecked	IC50	=	4400.0	nM	5.36	Cytotoxicity against human WS1 cells measured after 72 hrs by alamar blue assay	30973735
dengue virus type 2	EC50	=	6500.0	nM	5.19	Antiviral activity against DENV2 New Guinea C strain infected in human Huh7 cell...	34624490
Venezuelan equine encephalitis virus	EC50	=	10000.0	nM	5.0	Antiviral activity against Venezuelan equine encephalitis virus TC-83 strain inf...	34624490
Unchecked	IC50	=	18000.0	nM	4.75	Antiproliferative activity against human UMCHOR1 cells measured after 72 hrs by ...	30973735
Unchecked	IC50	=	23000.0	nM	4.64	Antiproliferative activity against human UCH7 cells measured after 72 hrs by ala...	30973735

Literature References

PubMed	DOI	Target Context	# Activities
30973735	10.1021/acs.jmedchem.9b00350	Unchecked	10
20222733	10.1021/jm901877j	ADMET	8
30973735	10.1021/acs.jmedchem.9b00350	Epidermal growth factor receptor	7
31378571	10.1016/j.bmcl.2019.07.012	Mycobacterium tuberculosis	5
11140724	10.1016/s0960-894x(00)00586-2	Fructose-1,6-bisphosphatase 1	3
20222733	10.1021/jm901877j	Epidermal growth factor receptor	3
30973735	10.1021/acs.jmedchem.9b00350	Cyclin-G-associated kinase	3
11140724	10.1016/s0960-894x(00)00586-2	Oryctolagus cuniculus	1
17889528	10.1016/j.bmcl.2007.08.061	Epidermal growth factor receptor	1
22960695	10.1016/j.ejmech.2012.08.004	Unchecked	1
31378571	10.1016/j.bmcl.2019.07.012	Unchecked	1
34416665	10.1016/j.ejmech.2021.113778	Lysine-specific histone demethylase 1A	1
34624490	10.1016/j.bmcl.2021.128407	dengue virus type 2	1
34624490	10.1016/j.bmcl.2021.128407	Huh-7	1
34624490	10.1016/j.bmcl.2021.128407	Venezuelan equine encephalitis virus	1
34624490	10.1016/j.bmcl.2021.128407	U-87 MG	1

Data from ChEMBL 36 via Core Engine