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Compound Detail

CHEMBL5079166

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CC(C)n1ncc2c(C(=O)NCCN(C)C)cc(C3CC3)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5079166
Phase Preclinical
Structure Type MOL
InChI Key IPJBQQITKDNSAQ-UHFFFAOYSA-N
4
Targets
16
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

315.4
MW (Da)
2.18
ALogP
5
HBA
1
HBD
63.0
PSA (Ų)
0.89
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 C17H25N5O
MW 315.42
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -2.19

Activity Summary

EC50 16 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
enterovirus D68
CHEMBL613204
 EC50 7.6 6.9118 25.0 11
Enterovirus
CHEMBL613749
 EC50 7.52 7.52 30.0 1
Enterovirus A71
CHEMBL612436
 EC50 7.22 7.0733 60.0 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 D68 EC50 = 25.0 nM 7.6 Anti-viral activity against Enterovirus D68 US/MO/14-18947 infected in human RD ... 34085827
Enterovirus EC50 = 30.0 nM 7.52 Anti-viral activity against Enterovirus D68 US/MO/14-18947 infected in human SH-... 34085827
enterovirus D68 EC50 = 30.0 nM 7.52 Anti-viral activity against recombinant Enterovirus D68 assessed as inhibition o... 34085827
enterovirus D68 EC50 = 40.0 nM 7.4 Anti-viral activity against Enterovirus D68 US/IL/14-18956 infected in human RD ... 34085827
enterovirus D68 EC50 = 40.0 nM 7.4 Anti-viral activity against Enterovirus D68 US/IL/14-18952 infected in human RD ... 34085827
Enterovirus A71 EC50 = 60.0 nM 7.22 Anti-viral activity against Enterovirus A71 USA/CT/2016-19519 infected in human ... 34085827
enterovirus D68 EC50 = 70.0 nM 7.16 Anti-viral activity against Enterovirus D68 US/MO/14-18947 infected in human RD ... 34085827
enterovirus D68 EC50 = 90.0 nM 7.05 Anti-viral activity against recombinant Enterovirus D68 harbouring D323G mutant ... 34085827
enterovirus D68 EC50 = 100.0 nM 7.0 Anti-viral activity against Enterovirus D68 US/KY/14-18953 infected in human RD ... 34085827
Enterovirus A71 EC50 = 100.0 nM 7.0 Anti-viral activity against Enterovirus A71 Tainan/4643/1998 infected in human R... 34085827
enterovirus D68 EC50 = 100.0 nM 7.0 Anti-viral activity against Enterovirus D68 US/MO/14-18949 infected in human RD ... 34085827
Enterovirus A71 EC50 = 100.0 nM 7.0 Anti-viral activity against Enterovirus A71 MP4 infected in human RD cells asses... 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 = 660.0 nM 6.18 Anti-viral activity against recombinant Enterovirus D68 harbouring D183V mutant ... 34085827
enterovirus D68 EC50 = 1000.0 nM 6.0 Anti-viral activity against recombinant Enterovirus D68 harbouring D183V/D323G m... 34085827
enterovirus D68 EC50 = 1900.0 nM 5.72 Antiviral activity against Enterovirus D68 US/MO/14-18947 harboring 2C protein D... 34085827

Literature References

PubMed DOI Target Context # Activities
34085827 10.1021/acs.jmedchem.1c00758 Unchecked 32
34085827 10.1021/acs.jmedchem.1c00758 enterovirus D68 12
34085827 10.1021/acs.jmedchem.1c00758 ADMET 9
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