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Compound Detail

CHEMBL5562532

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

Basic Information

ChEMBL ID CHEMBL5562532
Phase Preclinical
Structure Type MOL
InChI Key CSCSSSMJOMHRRA-BBUFOYCLSA-N
6
Targets
11
Activities
2
Assay Types
19
PK Parameters
16
Publications
0
Known Names

Molecular Properties

672.6
MW (Da)
3.14
ALogP
15
HBA
2
HBD
215.7
PSA (Ų)
0.15
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H37N6O10P
MW 672.63
Aromatic Rings 3
Heavy Atoms 47
NP-Likeness 0.23

Activity Summary

EC50 9 meas. best 8.22
IC50 2 meas. best 7.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Respiratory syncytial virus
CHEMBL612679
 EC50 8.22 7.7933 6.0 3
Unchecked
CHEMBL612545
 EC50 7.27 7.24 54.0 2
Enterovirus A71
CHEMBL612436
 EC50 7.08 7.08 83.0 1
Respiratory syncytial virus
CHEMBL612679
 IC50 7.08 7.045 84.0 2
enterovirus D68
CHEMBL613204
 EC50 7.05 7.05 90.0 1
Human metapneumovirus
CHEMBL615047
 EC50 6.68 6.68 210.0 1
SARS-CoV-2
CHEMBL4303835
 EC50 5.32 5.32 4750.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 0.962 uM.hr Macaca fascicularis
AUC 6.03 uM.hr Macaca fascicularis
AUC 1.86 uM.hr Macaca fascicularis
AUC 2.55 uM.hr Macaca fascicularis
AUC 1.74 uM.hr Chlorocebus aethiops
AUC 3.39 uM.hr Chlorocebus aethiops
Cmax 1990.0 nM Macaca fascicularis
Cmax 961.0 nM Macaca fascicularis
Cmax 620.0 nM Macaca fascicularis
Cmax 140.0 nM Macaca fascicularis
Cmax 610.0 nM Chlorocebus aethiops
Cmax 220.0 nM Chlorocebus aethiops
T1/2 21.0 hr Homo sapiens
T1/2 0.34 hr Macaca fascicularis
T1/2 8.71 hr Macaca fascicularis
T1/2 13.0 hr Macaca fascicularis
T1/2 38.8 hr Macaca fascicularis
T1/2 7.01 hr Chlorocebus aethiops
T1/2 14.7 hr Chlorocebus aethiops

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Respiratory syncytial virus EC50 = 6.0 nM 8.22 Antiviral activity against Fluc-fused RSV A2 infected in D-HBE-As cells incubate... 39018526
Respiratory syncytial virus EC50 = 15.0 nM 7.82 Antiviral activity against RSV A2 infected in Normal human bronchial epithelial ... 39018526
Respiratory syncytial virus EC50 = 46.0 nM 7.34 Antiviral activity against RSV A2 infected in human HEp-2 cells incubated for 4 ... 39018526
Unchecked EC50 = 54.0 nM 7.27 Anti-viral activity against RV-A 14 infected in human H1-HeLa cells incubated fo... 39018526
Unchecked EC50 = 61.0 nM 7.21 Anti-viral activity against RV-A 16 infected in human H1-HeLa cells incubated fo... 39018526
Enterovirus A71 EC50 = 83.0 nM 7.08 Anti-viral activity against EV-71 (H) infected in human RD cells by MTS assay 39018526
Respiratory syncytial virus IC50 = 84.0 nM 7.08 Antiviral activity against RSV A2 infected in H1-HeLa cells assessed as inhibiti... 39018526
enterovirus D68 EC50 = 90.0 nM 7.05 Anti-viral activity against EV-D68 (18952) infected in human RD cells by MTS ass... 39018526
Respiratory syncytial virus IC50 = 97.0 nM 7.01 Antiviral activity against RSV A2 infected in D-HBE-As cells assessed as inhibit... 39018526
Human metapneumovirus EC50 = 210.0 nM 6.68 Anti-viral activity against hMPV CAN99-81 (A1 genotype) infected in rhesus monke... 39018526
SARS-CoV-2 EC50 = 4750.0 nM 5.32 Anti-viral activity against SARS-CoV-2 infected in human A549 cells expressing h... 39018526

Literature References

PubMed DOI Target Context # Activities
39018526 10.1021/acs.jmedchem.4c00899 ADMET 29
39018526 10.1021/acs.jmedchem.4c00899 Respiratory syncytial virus 21
39018526 10.1021/acs.jmedchem.4c00899 Unchecked 3
39018526 10.1021/acs.jmedchem.4c00899 HEp-2 1
39018526 10.1021/acs.jmedchem.4c00899 MT4 1
39018526 10.1021/acs.jmedchem.4c00899 No relevant target 1
39018526 10.1021/acs.jmedchem.4c00899 Human metapneumovirus 1
39018526 10.1021/acs.jmedchem.4c00899 LLC-MK2 1
39018526 10.1021/acs.jmedchem.4c00899 H1-HeLa 1
39018526 10.1021/acs.jmedchem.4c00899 enterovirus D68 1
39018526 10.1021/acs.jmedchem.4c00899 RD 1
39018526 10.1021/acs.jmedchem.4c00899 Enterovirus A71 1
39018526 10.1021/acs.jmedchem.4c00899 Influenza A virus 1
39018526 10.1021/acs.jmedchem.4c00899 MDCK 1
39018526 10.1021/acs.jmedchem.4c00899 SARS-CoV-2 1
39018526 10.1021/acs.jmedchem.4c00899 A549 1

Data from ChEMBL 36 via Core Engine