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Compound Detail

CHEMBL5093400

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CNCCNC(=O)c1cc(C2CC2)nc2c1cnn2C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5093400
Phase Preclinical
Structure Type MOL
InChI Key GOXLVCZILKXNTI-UHFFFAOYSA-N
4
Targets
11
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

301.4
MW (Da)
1.84
ALogP
5
HBA
2
HBD
71.8
PSA (Ų)
0.80
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H23N5O
MW 301.39
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.71

Activity Summary

EC50 11 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Enterovirus
CHEMBL613749
 EC50 7.16 7.16 70.0 1
enterovirus D68
CHEMBL613204
 EC50 7.11 6.7683 77.0 6
Enterovirus A71
CHEMBL612436
 EC50 7.0 6.74 100.0 3
Coxsackievirus B3
CHEMBL613554
 EC50 6.7 6.7 200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Enterovirus EC50 = 70.0 nM 7.16 Anti-viral activity against Enterovirus D68 US/MO/14-18947 infected in human SH-... 34085827
enterovirus D68 EC50 = 77.0 nM 7.11 Anti-viral activity against Enterovirus D68 US/MO/14-18947 infected in human RD ... 34085827
Enterovirus A71 EC50 = 100.0 nM 7.0 Anti-viral activity against Enterovirus A71 USA/CT/2016-19519 infected in human ... 34085827
enterovirus D68 EC50 = 200.0 nM 6.7 Anti-viral activity against Enterovirus D68 US/KY/14-18953 infected in human RD ... 34085827
Enterovirus A71 EC50 = 200.0 nM 6.7 Anti-viral activity against Enterovirus A71 Tainan/4643/1998 infected in human R... 34085827
Coxsackievirus B3 EC50 = 200.0 nM 6.7 Anti-viral activity against Coxsackievirus B3 infected in green monkey Vero cell... 34085827
enterovirus D68 EC50 = 200.0 nM 6.7 Anti-viral activity against Enterovirus D68 US/MO/14-18947 infected in human RD ... 34085827
enterovirus D68 EC50 = 200.0 nM 6.7 Anti-viral activity against Enterovirus D68 US/MO/14-18949 infected in human RD ... 34085827
enterovirus D68 EC50 = 200.0 nM 6.7 Anti-viral activity against Enterovirus D68 US/IL/14-18956 infected in human RD ... 34085827
enterovirus D68 EC50 = 200.0 nM 6.7 Anti-viral activity against Enterovirus D68 US/IL/14-18952 infected in human RD ... 34085827
Enterovirus A71 EC50 = 300.0 nM 6.52 Anti-viral activity against Enterovirus A71 MP4 infected in human RD cells asses... 34085827

Literature References

PubMed DOI Target Context # Activities
34085827 10.1021/acs.jmedchem.1c00758 ADMET 9
34085827 10.1021/acs.jmedchem.1c00758 Unchecked 8
34085827 10.1021/acs.jmedchem.1c00758 enterovirus D68 6
34085827 10.1021/acs.jmedchem.1c00758 Enterovirus A71 3
34085827 10.1021/acs.jmedchem.1c00758 Coxsackievirus B3 1
34085827 10.1021/acs.jmedchem.1c00758 Vero 1
34085827 10.1021/acs.jmedchem.1c00758 Enterovirus 1

Data from ChEMBL 36 via Core Engine