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Compound Detail

CHEMBL293659

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CCc1ccc(Cn2cnc3c(N(C)C)nc(Cl)nc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL293659
Phase Preclinical
Structure Type MOL
InChI Key SOPGBCLTJSJFPU-UHFFFAOYSA-N
2
Targets
18
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

315.8
MW (Da)
3.16
ALogP
5
HBA
0
HBD
46.8
PSA (Ų)
0.69
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 C16H18ClN5
MW 315.81
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.24

Activity Summary

IC50 18 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
rhinovirus A1B
CHEMBL613713
 IC50 7.1 7.1 80.0 1
Enterovirus
CHEMBL613749
 IC50 7.1 5.7224 80.0 17

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Enterovirus IC50 = 80.0 nM 7.1 Inhibitory concentration measured against Rhinovirus serotype 1B 2845083
rhinovirus A1B IC50 = 80.0 nM 7.1 In vitro activity against Rhinovirus type 1B by plaque inhibition assay. 2845083
Enterovirus IC50 = 200.0 nM 6.7 Inhibitory concentration measured against Rhinovirus serotype 16 2845083
Enterovirus IC50 = 300.0 nM 6.52 Inhibitory concentration measured against Rhinovirus serotype 29 2845083
Enterovirus IC50 = 400.0 nM 6.4 Inhibitory concentration measured against Rhinovirus serotype 9 2845083
Enterovirus IC50 = 500.0 nM 6.3 Inhibitory concentration measured against Rhinovirus serotype 1A 2845083
Enterovirus IC50 = 2800.0 nM 5.55 Inhibitory concentration measured against Rhinovirus serotype 2 2845083
Enterovirus IC50 = 3300.0 nM 5.48 Inhibitory concentration measured against Rhinovirus serotype 14 2845083
Enterovirus IC50 = 3500.0 nM 5.46 Inhibitory concentration measured against Rhinovirus serotype 31 2845083
Enterovirus IC50 = 3900.0 nM 5.41 Inhibitory concentration measured against Rhinovirus serotype 15 2845083
Enterovirus IC50 = 4000.0 nM 5.4 Inhibitory concentration measured against Rhinovirus serotype 3 2845083
Enterovirus IC50 = 4000.0 nM 5.4 Inhibitory concentration measured against Rhinovirus serotype 4 2845083
Enterovirus IC50 = 4000.0 nM 5.4 Inhibitory concentration measured against Rhinovirus serotype 30 2845083
Enterovirus IC50 = 4600.0 nM 5.34 Inhibitory concentration measured against Rhinovirus serotype 19 2845083
Enterovirus IC50 = 4900.0 nM 5.31 Inhibitory concentration measured against Rhinovirus serotype 13 2845083
Enterovirus IC50 = 5600.0 nM 5.25 Inhibitory concentration measured against Rhinovirus serotype 5 2845083
Enterovirus IC50 = 7000.0 nM 5.16 Inhibitory concentration measured against Rhinovirus serotype 12 2845083
Enterovirus IC50 = 8000.0 nM 5.1 Inhibitory concentration measured against Rhinovirus serotype 21 2845083

Literature References

PubMed DOI Target Context # Activities
2845083 10.1021/jm00118a025 Enterovirus 19
2845083 10.1021/jm00118a025 rhinovirus A1B 1

Data from ChEMBL 36 via Core Engine