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Compound Detail

CHEMBL4061258

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CCC(CC)COC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4061258
Phase Preclinical
Structure Type MOL
InChI Key RWWYLEGWBNMMLJ-QUGBOHHLSA-N
4
Targets
9
Activities
1
Assay Types
1
PK Parameters
12
Publications
0
Known Names

Molecular Properties

602.6
MW (Da)
2.31
ALogP
13
HBA
4
HBD
203.6
PSA (Ų)
0.16
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H35N6O8P
MW 602.59
Aromatic Rings 3
Heavy Atoms 42
NP-Likeness 0.09

Activity Summary

EC50 9 meas. best 7.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human orthopneumovirus
CHEMBL613127
 EC50 7.55 7.55 28.0 1
Ebolavirus
CHEMBL4434621
 EC50 7.28 7.1133 53.0 3
Respiratory syncytial virus
CHEMBL612679
 EC50 7.19 7.19 65.0 1
SARS-CoV-2
CHEMBL4303835
 EC50 6.47 6.1725 340.0 4

Pharmacokinetic Data

Parameter Value Units Species
T1/2 3.9 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human orthopneumovirus EC50 = 28.0 nM 7.55 Antiviral activity against RSV A2 infected in HEp-2 cells assessed as reduction ... 33835812
Ebolavirus EC50 = 53.0 nM 7.28 Antiviral activity against GFP-fused Ebolavirus infected in TERT-immortalized HM... 28124907
Respiratory syncytial virus EC50 = 65.0 nM 7.19 Antiviral activity against RSV infected in NHBE cells after 3 days by ONE-Glo lu... 33835812
Ebolavirus EC50 = 80.0 nM 7.1 Antiviral activity against Ebolavirus Kikwit infected in human HeLa cells assess... 28124907
Ebolavirus EC50 = 111.0 nM 6.96 Antiviral activity against Ebolavirus Kikwit infected in human macrophages prein... 28124907
SARS-CoV-2 EC50 = 340.0 nM 6.47 Antiviral activity against SARS Cov-2 USA_WA1/2020 infected in Vero E6 cells exp... 34347470
SARS-CoV-2 EC50 = 430.0 nM 6.37 Antiviral activity against SARS Cov-2 USA_WA1/2020 infected in Vero E6 cells exp... 34347470
SARS-CoV-2 EC50 = 800.0 nM 6.1 Antiviral activity against SARS-CoV-2 USA_WA1/2020 infected in human Calu-3 cell... 34570513
SARS-CoV-2 EC50 = 1800.0 nM 5.75 Antiviral activity against SARS-CoV-2 USA_WA1/2020 infected in African green mon... 34570513

Literature References

PubMed DOI Target Context # Activities
28124907 10.1021/acs.jmedchem.6b01594 Ebolavirus 3
33835812 10.1021/acs.jmedchem.1c00071 Human orthopneumovirus 2
34347470 10.1021/acs.jmedchem.1c00598 SARS-CoV-2 2
34570513 10.1021/acs.jmedchem.1c00566 SARS-CoV-2 2
28124907 10.1021/acs.jmedchem.6b01594 MT4 1
28124907 10.1021/acs.jmedchem.6b01594 Plasma 1
28124907 10.1021/acs.jmedchem.6b01594 No relevant target 1
33835812 10.1021/acs.jmedchem.1c00071 HEp-2 1
33835812 10.1021/acs.jmedchem.1c00071 No relevant target 1
33835812 10.1021/acs.jmedchem.1c00071 ADMET 1
33835812 10.1021/acs.jmedchem.1c00071 Respiratory syncytial virus 1
34570513 10.1021/acs.jmedchem.1c00566 No relevant target 1

Data from ChEMBL 36 via Core Engine