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Compound Detail

CHEMBL4517107

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CN(C)CCNC(=O)c1cc(-c2cccs2)nc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4517107
Phase Preclinical
Structure Type MOL
InChI Key DTHHNVGOCVKEID-UHFFFAOYSA-N
1
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

325.4
MW (Da)
3.25
ALogP
4
HBA
1
HBD
45.2
PSA (Ų)
0.78
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19N3OS
MW 325.44
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -2.13

Activity Summary

EC50 9 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
enterovirus D68
CHEMBL613204
 EC50 8.0 7.3489 10.0 9

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
enterovirus D68 EC50 = 10.0 nM 8.0 Antiviral activity against Enterovirus D68 US/MO/14-18947 infected in human SH-S... 30912944
enterovirus D68 EC50 = 20.0 nM 7.7 Antiviral activity against Enterovirus D68 US/KY/14-18953 infected in human A172... 30912944
enterovirus D68 EC50 = 40.0 nM 7.4 Antiviral activity against Enterovirus D68 US/KY/14-18953 infected in human RD c... 30912944
enterovirus D68 EC50 = 50.0 nM 7.3 Antiviral activity against Enterovirus D68 UA/IL/14-18952 infected in human RD c... 30912944
enterovirus D68 EC50 = 50.0 nM 7.3 Antiviral activity against Enterovirus D68 US/MO/14-18949 infected in human RD c... 30912944
enterovirus D68 EC50 = 60.0 nM 7.22 Antiviral activity against Enterovirus D68 US/IL/14-18956 infected in human RD c... 30912944
enterovirus D68 EC50 = 60.0 nM 7.22 Antiviral activity against Enterovirus D68 US/MO/14-18947 infected in human RD c... 30912944
enterovirus D68 EC50 = 100.0 nM 7.0 Antiviral activity against Enterovirus D68 US/KY/14-18953 infected in human SH-S... 30912944
enterovirus D68 EC50 = 100.0 nM 7.0 Antiviral activity against Enterovirus D68 US/MO/14-18947 infected in human A172... 30912944

Literature References

PubMed DOI Target Context # Activities
30912944 10.1021/acs.jmedchem.9b00115 Unchecked 12
30912944 10.1021/acs.jmedchem.9b00115 enterovirus D68 9
30912944 10.1021/acs.jmedchem.9b00115 HeLa 1
30912944 10.1021/acs.jmedchem.9b00115 A 172 1
30912944 10.1021/acs.jmedchem.9b00115 A549 1
30912944 10.1021/acs.jmedchem.9b00115 RD 1
30912944 10.1021/acs.jmedchem.9b00115 Influenza B virus 1
30912944 10.1021/acs.jmedchem.9b00115 SH-SY5Y 1
30912944 10.1021/acs.jmedchem.9b00115 Influenza A virus 1

Data from ChEMBL 36 via Core Engine