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Compound Detail

CHEMBL210884

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COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL210884
Phase Preclinical
Structure Type MOL
InChI Key YYCDGEZXHXHLGW-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
9
PK Parameters
20
Publications
0
Known Names

Molecular Properties

315.3
MW (Da)
0.78
ALogP
7
HBA
2
HBD
108.0
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H17N5O3
MW 315.33
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.02

Activity Summary

EC50 8 meas. best 7.52
IC50 1 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 7.52 6.11 30.0 2
Toll-like receptor 7
CHEMBL5936
 EC50 6.85 6.412 140.0 5
PBMC
CHEMBL613107
 EC50 6.85 6.85 140.0 1
Oxidized purine nucleoside triphosphate hydrolase
CHEMBL3708265
 IC50 5.55 5.55 2809.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 57.5 mL.min-1.kg-1 Mus musculus
CL 46.33 mL.min-1.kg-1 Mus musculus
CL 3.0 mL.min-1.g-1 Homo sapiens
F 40.0 % Rattus norvegicus
Ka 35.0 /hr Mus musculus
t1/2 - - Homo sapiens
Vd 4.31 L.kg-1 Mus musculus
Vd 39.7 L.kg-1 Mus musculus
Vd 40.0 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 30.0 nM 7.52 Antiviral activity against HCV infected in human Huh7 cells with persistent PFK1... 20028817
PBMC EC50 = 140.0 nM 6.85 Induction of IFNalpha production in human PBMC 16784848
Toll-like receptor 7 EC50 = 140.0 nM 6.85 Agonist activity at TLR7 (unknown origin) 37163340
Toll-like receptor 7 EC50 = 140.0 nM 6.85 Agonist activity at human TLR7 expressed in HEK-Blue hTLR8 cells by spectrophoto... 38787938
Toll-like receptor 7 EC50 = 399.4 nM 6.4 Agonist activity at human TLR7 expressed in HEK293 cells coexpressing pNiFty2-SE... 20232824
Toll-like receptor 7 EC50 = 944.0 nM 6.03 Agonist activity at TLR7 in human PBMC assessed as induction of IN-12 stimulatio... 26878898
Toll-like receptor 7 EC50 = 1170.0 nM 5.93 Agonist activity at human TLR7 expressed in HEK293 cells assessed as induction o... 32001135
Oxidized purine nucleoside triphosphate hydrolase IC50 = 2809.0 nM 5.55 Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate preincubated f... 26878898
Hepatitis C virus EC50 = 20000.0 nM 4.7 Antiviral activity against HCV 30639895

Literature References

PubMed DOI Target Context # Activities
20028817 10.1128/aac.00551-09 Mus musculus 9
17548497 10.1128/aac.00268-07 PBMC 6
19299126 10.1016/j.bmcl.2009.02.095 Toll-like receptor 7 4
16784848 10.1016/j.bmcl.2006.06.017 PBMC 3
- 10.6019/CHEMBL3301361 ADMET 3
- 10.6019/CHEMBL3301361 No relevant target 3
17548497 10.1128/aac.00268-07 Hepatitis C virus 3
32001135 10.1016/j.bmcl.2020.126984 Toll-like receptor 8 2
32001135 10.1016/j.bmcl.2020.126984 Toll-like receptor 7 2
32001135 10.1016/j.bmcl.2020.126984 TLR7 and TLR8 2
20232824 10.1021/jm100070n Plasma 1
20232824 10.1021/jm100070n Toll-like receptor 7 1
20028817 10.1128/aac.00551-09 Hepatitis C virus 1
20028817 10.1128/aac.00551-09 Rattus norvegicus 1
16581248 10.1016/j.bmcl.2006.03.034 Dendritic cell 1
30639895 10.1016/j.ejmech.2018.12.045 Hepatitis C virus 1
26878898 10.1021/acs.jmedchem.5b01760 Toll-like receptor 7 1
26878898 10.1021/acs.jmedchem.5b01760 Oxidized purine nucleoside triphosphate hydrolase 1
32203790 10.1016/j.ejmech.2020.112238 Mus musculus 1
32203790 10.1016/j.ejmech.2020.112238 Hepatitis C virus 1

Data from ChEMBL 36 via Core Engine