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Compound Detail

CHEMBL64221

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CC(C)c1ccc(Cn2cnc3c(N(C)C)nc(Cl)nc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL64221
Phase Preclinical
Structure Type MOL
InChI Key HSZPLSPCJDMNKB-UHFFFAOYSA-N
2
Targets
17
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

329.8
MW (Da)
3.72
ALogP
5
HBA
0
HBD
46.8
PSA (Ų)
0.68
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 C17H20ClN5
MW 329.84
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.14

Activity Summary

IC50 17 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Enterovirus
CHEMBL613749
 IC50 8.15 5.63 7.0 16
rhinovirus A1B
CHEMBL613713
 IC50 7.16 7.16 70.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Enterovirus IC50 = 7.0 nM 8.15 Inhibitory concentration measured against Rhinovirus serotype 1B 2845083
rhinovirus A1B IC50 = 70.0 nM 7.16 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 = 500.0 nM 6.3 Inhibitory concentration measured against Rhinovirus serotype 29 2845083
Enterovirus IC50 = 1200.0 nM 5.92 Inhibitory concentration measured against Rhinovirus serotype 2 2845083
Enterovirus IC50 = 3400.0 nM 5.47 Inhibitory concentration measured against Rhinovirus serotype 12 2845083
Enterovirus IC50 = 4000.0 nM 5.4 Inhibitory concentration measured against Rhinovirus serotype 31 2845083
Enterovirus IC50 = 4300.0 nM 5.37 Inhibitory concentration measured against Rhinovirus serotype 18 2845083
Enterovirus IC50 = 4500.0 nM 5.35 Inhibitory concentration measured against Rhinovirus serotype 15 2845083
Enterovirus IC50 = 5800.0 nM 5.24 Inhibitory concentration measured against Rhinovirus serotype 13 2845083
Enterovirus IC50 = 5900.0 nM 5.23 Inhibitory concentration measured against Rhinovirus serotype 14 2845083
Enterovirus IC50 = 6000.0 nM 5.22 Inhibitory concentration measured against Rhinovirus serotype 8 2845083
Enterovirus IC50 = 6100.0 nM 5.21 Inhibitory concentration measured against Rhinovirus serotype 4 2845083
Enterovirus IC50 = 7000.0 nM 5.16 Inhibitory concentration measured against Rhinovirus serotype 3 2845083
Enterovirus IC50 = 7000.0 nM 5.16 Inhibitory concentration measured against Rhinovirus serotype 19 2845083
Enterovirus IC50 = 8000.0 nM 5.1 Inhibitory concentration measured against Rhinovirus serotype 5 2845083
Enterovirus IC50 = 8000.0 nM 5.1 Inhibitory concentration measured against Rhinovirus serotype 30 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