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Compound Detail

CHEMBL5570012

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CN1C(=O)c2c(O)c(=O)ccn2N2[C@H](c3ccccc3)c3cc(F)c(F)cc3OCC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5570012
Phase Preclinical
Structure Type MOL
InChI Key IYONRGIGIMDOIP-VQTJNVASSA-N
3
Targets
8
Activities
1
Assay Types
17
PK Parameters
13
Publications
0
Known Names

Molecular Properties

439.4
MW (Da)
2.75
ALogP
6
HBA
1
HBD
75.0
PSA (Ų)
0.63
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H19F2N3O4
MW 439.42
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.12

Activity Summary

EC50 8 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Influenza B virus
CHEMBL613129
 EC50 9.05 8.56 0.9 2
Influenza A virus
CHEMBL613740
 EC50 8.92 8.002 1.2 5
Unchecked
CHEMBL612545
 EC50 7.91 7.91 12.3 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1.32 uM.hr Mus musculus
AUC 0.576 uM.hr Canis lupus familiaris
AUC 0.458 uM.hr Macaca fascicularis
CL 0.1106 mL.min-1.kg-1 Mus musculus
CL 0.0138 mL.min-1.kg-1 Canis lupus familiaris
CL 0.013 mL.min-1.kg-1 Macaca fascicularis
CL 0.0086 mL.min-1.kg-1 Homo sapiens
CL 57.4 mL.min-1.kg-1 Mus musculus
CL 20.8 mL.min-1.kg-1 Canis lupus familiaris
CL 20.8 mL.min-1.kg-1 Macaca fascicularis
Fu 0.122 - Mus musculus
Fu 0.218 - Canis lupus familiaris
Fu 0.382 - Macaca fascicularis
Fu 0.103 - Homo sapiens
T1/2 1.2 hr Mus musculus
T1/2 2.6 hr Canis lupus familiaris
T1/2 2.2 hr Macaca fascicularis

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Influenza B virus EC50 = 0.9 nM 9.05 Antiviral activity against Influenza B virus B/Florida/78/2015 infected in MDCK ... 38301207
Influenza A virus EC50 = 1.2 nM 8.92 Antiviral activity against Influenza A virus A/California/2/2014 (H3N2) infected... 38301207
Influenza A virus EC50 = 2.6 nM 8.59 Antiviral activity against Influenza A virus A/California/07/2009 (H1N1) infecte... 38301207
Influenza A virus EC50 = 7.2 nM 8.14 Antiviral activity against Influenza A virus A/PR/8/34 (H1N1) infected in MDCK c... 38301207
Influenza B virus EC50 = 8.5 nM 8.07 Antiviral activity against Influenza B virus B/Lee/40 infected in MDCK cells ass... 38301207
Unchecked EC50 = 12.26 nM 7.91 Inhibition of influenza A virus A/WSN/33 (H1N1) RNA polymerase transfected in HE... 38301207
Influenza A virus EC50 = 66.0 nM 7.18 Antiviral activity against Influenza A virus A/PR/8/34 PA-I38T infected in MDCK ... 38301207
Influenza A virus EC50 = 66.0 nM 7.18 Antiviral activity against baloxavir-resistant Influenza A virus A/PR/8/34 infec... 38301207

Literature References

PubMed DOI Target Context # Activities
38301207 10.1021/acs.jmedchem.3c01715 ADMET 21
38301207 10.1021/acs.jmedchem.3c01715 Influenza A virus 12
38301207 10.1021/acs.jmedchem.3c01715 Influenza B virus 6
38301207 10.1021/acs.jmedchem.3c01715 Unchecked 1
38301207 10.1021/acs.jmedchem.3c01715 COLO 205 1
38301207 10.1021/acs.jmedchem.3c01715 HepG2 1
38301207 10.1021/acs.jmedchem.3c01715 HEK293 1
38301207 10.1021/acs.jmedchem.3c01715 MRC5 1
38301207 10.1021/acs.jmedchem.3c01715 A-375 1
38301207 10.1021/acs.jmedchem.3c01715 MOLT-4 1
38301207 10.1021/acs.jmedchem.3c01715 HEp-2 1
38301207 10.1021/acs.jmedchem.3c01715 H1-HeLa 1
38301207 10.1021/acs.jmedchem.3c01715 CCRF-CEM 1

Data from ChEMBL 36 via Core Engine