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Compound Detail

CHEMBL2016760

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C#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2016760
Phase Preclinical
Structure Type MOL
InChI Key AOBXNRJISYWUOA-VUXODMRMSA-N
2
Targets
3
Activities
2
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

290.3
MW (Da)
-1.75
ALogP
8
HBA
4
HBD
126.1
PSA (Ų)
0.48
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H14N4O4
MW 290.28
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.39

Activity Summary

IC50 2 meas. best 5.52
EC50 1 meas. best 4.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.52 5.52 3000.0 1
Human orthopneumovirus
CHEMBL613127
 EC50 4.47 4.47 34000.0 1

Pharmacokinetic Data

Parameter Value Units Species
Cmax 0.00066 nM Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3000.0 nM 5.52 Inhibition of RSV RNP complex transcription incubated for 90 mins by agarose gel... 33835812
Human orthopneumovirus EC50 = 34000.0 nM 4.47 Antiviral activity against RSV A2 infected in HEp-2 cells assessed as reduction ... 33835812

Literature References

PubMed DOI Target Context # Activities
22446091 10.1016/j.bmcl.2012.02.105 Vero 2
22446091 10.1016/j.bmcl.2012.02.105 Huh-7 2
22446091 10.1016/j.bmcl.2012.02.105 HeLa 1
33835812 10.1021/acs.jmedchem.1c00071 MT4 1
33835812 10.1021/acs.jmedchem.1c00071 Unchecked 1
28124907 10.1021/acs.jmedchem.6b01594 MT4 1
28124907 10.1021/acs.jmedchem.6b01594 Huh-7 1
28124907 10.1021/acs.jmedchem.6b01594 HEp-2 1
28124907 10.1021/acs.jmedchem.6b01594 Hepatitis C virus 1
28124907 10.1021/acs.jmedchem.6b01594 Human orthopneumovirus 1
22446091 10.1016/j.bmcl.2012.02.105 MDCK 1
22446091 10.1016/j.bmcl.2012.02.105 MRC5 1
22446091 10.1016/j.bmcl.2012.02.105 Hepatitis C virus 1
22446091 10.1016/j.bmcl.2012.02.105 Coxsackievirus A21 1
22446091 10.1016/j.bmcl.2012.02.105 NON-PROTEIN TARGET 1
22446091 10.1016/j.bmcl.2012.02.105 SARS-CoV 1
22446091 10.1016/j.bmcl.2012.02.105 Human respirovirus 3 1
22446091 10.1016/j.bmcl.2012.02.105 Influenza A virus 1
22446091 10.1016/j.bmcl.2012.02.105 West Nile virus 1
22446091 10.1016/j.bmcl.2012.02.105 dengue virus type 2 1

Data from ChEMBL 36 via Core Engine