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Compound Detail

CHEMBL416937

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

Basic Information

ChEMBL ID CHEMBL416937
Phase Preclinical
Structure Type MOL
InChI Key XESMUWWPNVDSKD-UHFFFAOYSA-N
3
Targets
21
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

301.8
MW (Da)
2.90
ALogP
5
HBA
0
HBD
46.8
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H16ClN5
MW 301.78
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.30

Activity Summary

IC50 21 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.1 7.1 79.4 2
rhinovirus A1B
CHEMBL613713
 IC50 7.1 7.1 80.0 2
Enterovirus
CHEMBL613749
 IC50 7.1 5.5347 80.0 17

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 79.43 nM 7.1 Compound was tested for anti-rhinovirus type 1B activity in a plaque inhibition ... 2535875
rhinovirus A1B IC50 = 80.0 nM 7.1 In vitro activity against Rhinovirus type 1B by plaque inhibition assay. 2845083
Enterovirus IC50 = 80.0 nM 7.1 Inhibitory concentration measured against Rhinovirus serotype 1B 2845083
rhinovirus A1B IC50 = 80.0 nM 7.1 Inhibitory activity against rhinovirus type 1B 2158561
Unchecked IC50 = 80.0 nM 7.1 Compound was tested for anti-rhinovirus type 1B activity in a plaque inhibition ... 2535875
Enterovirus IC50 = 120.0 nM 6.92 Inhibitory concentration measured against Rhinovirus serotype 1A 2845083
Enterovirus IC50 = 1000.0 nM 6.0 Inhibitory concentration measured against Rhinovirus serotype 16 2845083
Enterovirus IC50 = 1600.0 nM 5.8 Inhibitory concentration measured against Rhinovirus serotype 31 2845083
Enterovirus IC50 = 2000.0 nM 5.7 Inhibitory concentration measured against Rhinovirus serotype 9 2845083
Enterovirus IC50 = 2300.0 nM 5.64 Inhibitory concentration measured against Rhinovirus serotype 13 2845083
Enterovirus IC50 = 3500.0 nM 5.46 Inhibitory concentration measured against Rhinovirus serotype 15 2845083
Enterovirus IC50 = 4000.0 nM 5.4 Inhibitory concentration measured against Rhinovirus serotype 18 2845083
Enterovirus IC50 = 4600.0 nM 5.34 Inhibitory concentration measured against Rhinovirus serotype 4 2845083
Enterovirus IC50 = 5400.0 nM 5.27 Inhibitory concentration measured against Rhinovirus serotype 12 2845083
Enterovirus IC50 = 5600.0 nM 5.25 Inhibitory concentration measured against Rhinovirus serotype 21 2845083
Enterovirus IC50 = 6200.0 nM 5.21 Inhibitory concentration measured against Rhinovirus serotype 5 2845083
Enterovirus IC50 = 7000.0 nM 5.16 Inhibitory concentration measured against Rhinovirus serotype 14 2845083
Enterovirus IC50 = 7200.0 nM 5.14 Inhibitory concentration measured against Rhinovirus serotype 3 2845083
Enterovirus IC50 = 11000.0 nM 4.96 Inhibitory concentration measured against Rhinovirus serotype 2 2845083
Enterovirus IC50 = 13000.0 nM 4.89 Inhibitory concentration measured against Rhinovirus serotype 8 2845083

Literature References

PubMed DOI Target Context # Activities
2845083 10.1021/jm00118a025 Enterovirus 19
2535875 10.1021/jm00121a039 Unchecked 2
2845083 10.1021/jm00118a025 rhinovirus A1B 1
2158561 10.1021/jm00167a012 rhinovirus A1B 1

Data from ChEMBL 36 via Core Engine