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Compound Detail

CHEMBL2448988

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CN(C)CCNC(=O)c1cc(-c2ccccc2)nc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2448988
Phase Preclinical
Structure Type MOL
InChI Key LMPRIQDIYLUDPZ-UHFFFAOYSA-N
1
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

319.4
MW (Da)
3.19
ALogP
3
HBA
1
HBD
45.2
PSA (Ų)
0.79
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21N3O
MW 319.41
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.50

Activity Summary

EC50 9 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
enterovirus D68
CHEMBL613204
 EC50 6.7 6.4533 200.0 9

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
enterovirus D68 EC50 = 200.0 nM 6.7 Antiviral activity against Enterovirus D68 US/MO/14-18947 infected in human SH-S... 30912944
enterovirus D68 EC50 = 200.0 nM 6.7 Antiviral activity against Enterovirus D68 US/IL/14-18956 infected in human RD c... 30912944
enterovirus D68 EC50 = 300.0 nM 6.52 Antiviral activity against Enterovirus D68 US/MO/14-18947 infected in human A172... 30912944
enterovirus D68 EC50 = 300.0 nM 6.52 Antiviral activity against Enterovirus D68 US/MO/14-18947 infected in human RD c... 30912944
enterovirus D68 EC50 = 400.0 nM 6.4 Antiviral activity against Enterovirus D68 US/KY/14-18953 infected in human RD c... 30912944
enterovirus D68 EC50 = 400.0 nM 6.4 Antiviral activity against Enterovirus D68 US/KY/14-18953 infected in human A172... 30912944
enterovirus D68 EC50 = 400.0 nM 6.4 Antiviral activity against Enterovirus D68 US/KY/14-18953 infected in human SH-S... 30912944
enterovirus D68 EC50 = 600.0 nM 6.22 Antiviral activity against Enterovirus D68 US/MO/14-18949 infected in human RD c... 30912944
enterovirus D68 EC50 = 600.0 nM 6.22 Antiviral activity against Enterovirus D68 UA/IL/14-18952 infected in human RD c... 30912944

Literature References

PubMed DOI Target Context # Activities
30912944 10.1021/acs.jmedchem.9b00115 Unchecked 13
30912944 10.1021/acs.jmedchem.9b00115 enterovirus D68 9
24249037 10.1007/s11095-013-1232-z No relevant target 1
30912944 10.1021/acs.jmedchem.9b00115 SH-SY5Y 1
30912944 10.1021/acs.jmedchem.9b00115 Influenza A virus 1
30912944 10.1021/acs.jmedchem.9b00115 Influenza B virus 1
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

Data from ChEMBL 36 via Core Engine