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Compound Detail

CHEMBL72360

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Cc1ccc(Cn2cnc3c(N(C)C)nc(N(C)C)nc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL72360
Phase Preclinical
Structure Type MOL
InChI Key OUVXUEATUPRJBL-UHFFFAOYSA-N
3
Targets
13
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

310.4
MW (Da)
2.32
ALogP
6
HBA
0
HBD
50.1
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H22N6
MW 310.41
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.17

Activity Summary

IC50 13 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.96 5.96 1096.5 2
Enterovirus
CHEMBL613749
 IC50 5.96 5.217 1100.0 10
rhinovirus B14
CHEMBL613759
 IC50 5.1 5.1 7900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1100.0 nM 5.96 Compound was tested for anti-rhinovirus type 1B activity in a plaque inhibition ... 2535875
Unchecked IC50 = 1096.48 nM 5.96 Compound was tested for anti-rhinovirus type 1B activity in a plaque inhibition ... 2535875
Enterovirus IC50 = 1100.0 nM 5.96 Inhibitory concentration against rhinovirus 1B 2535875
Enterovirus IC50 = 2900.0 nM 5.54 Inhibitory concentration against rhinovirus 30 2535875
Enterovirus IC50 = 3100.0 nM 5.51 Inhibitory concentration against Rhinovirus 2 2535875
Enterovirus IC50 = 3500.0 nM 5.46 Inhibitory concentration against rhinovirus 9 2535875
Enterovirus IC50 = 4900.0 nM 5.31 Inhibitory concentration against rhinovirus 29 2535875
rhinovirus B14 IC50 = 7900.0 nM 5.1 Inhibitory concentration against rhinovirus 14 2535875
Enterovirus IC50 = 8300.0 nM 5.08 Inhibitory concentration against rhinovirus 18 2535875
Enterovirus IC50 = 13000.0 nM 4.89 Inhibitory concentration against rhinovirus 13 2535875
Enterovirus IC50 = 14000.0 nM 4.85 Inhibitory concentration against rhinovirus 8 2535875
Enterovirus IC50 = 15100.0 nM 4.82 Inhibitory concentration against rhinovirus 31 2535875
Enterovirus IC50 = 17700.0 nM 4.75 Inhibitory concentration against rhinovirus 5 2535875

Literature References

PubMed DOI Target Context # Activities
2535875 10.1021/jm00121a039 Enterovirus 18
2535875 10.1021/jm00121a039 Unchecked 2
2535875 10.1021/jm00121a039 rhinovirus B14 1

Data from ChEMBL 36 via Core Engine