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Compound Detail

CHEMBL1830069

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C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)([O-])[S-].[Na+].[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1830069
Phase Preclinical
Structure Type MOL
InChI Key XFPGRMHHDGCDDB-QYCVXMPOSA-L
Parent Compound CHEMBL1852277
Active Moiety CHEMBL1852277
6
Targets
21
Activities
1
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

303.3
MW (Da)
0.89
ALogP
7
HBA
3
HBD
116.2
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H12N5Na2O3PS
MW 347.25
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.28

Activity Summary

EC50 21 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.92 6.065 120.0 14
Hepatitis B virus
CHEMBL613497
 EC50 5.55 5.475 2800.0 2
Human immunodeficiency virus 2
CHEMBL380
 EC50 5.1 5.1 7900.0 1
Human alphaherpesvirus 2
CHEMBL370
 EC50 4.32 4.32 48000.0 1
Human alphaherpesvirus 1
CHEMBL377
 EC50 4.1 4.1 80000.0 1
Vaccinia virus
CHEMBL613493
 EC50 4.1 4.1 80000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 24.0 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 120.0 nM 6.92 Antiviral activity against HIV1 clade G isolate 3187 infected in human H9 cells ... 21803462
Human immunodeficiency virus 1 EC50 = 200.0 nM 6.7 Antiviral activity against HIV1 clade F isolate 2338 infected in human H9 cells ... 21803462
Human immunodeficiency virus 1 EC50 = 340.0 nM 6.47 Antiviral activity against HIV1 clade A/E isolate 2165 infected in human H9 cell... 21803462
Human immunodeficiency virus 1 EC50 = 380.0 nM 6.42 Antiviral activity against HIV1 clade C isolate 2914 infected in human H9 cells ... 21803462
Human immunodeficiency virus 1 EC50 = 380.0 nM 6.42 Antiviral activity against 125 TCID50 wild type HIV1 LAI infected in human H9 ce... 21803462
Human immunodeficiency virus 1 EC50 = 450.0 nM 6.35 Antiviral activity against HIV1 clade B isolate 2056 infected in human H9 cells ... 21803462
Human immunodeficiency virus 1 EC50 = 470.0 nM 6.33 Antiviral activity against HIV1 clade B isolate 2101 infected in human H9 cells ... 21803462
Human immunodeficiency virus 1 EC50 = 510.0 nM 6.29 Antiviral activity against HIV1 clade B isolate 1722 infected in human H9 cells ... 21803462
Human immunodeficiency virus 1 EC50 = 540.0 nM 6.27 Antiviral activity against HIV1 clade C isolate 4110 infected in human H9 cells ... 21803462
Human immunodeficiency virus 1 EC50 = 710.0 nM 6.15 Antiviral activity against HIV1 clade D isolate 1649 infected in human H9 cells ... 21803462
Hepatitis B virus EC50 = 2800.0 nM 5.55 Antiviral activity against Hepatitis B virus infected in human HepAD38 cells ass... 21803462
Hepatitis B virus EC50 = 4000.0 nM 5.4 Antiviral activity against Hepatitis B virus infected in human HuH7 cells assess... 21803462
Human immunodeficiency virus 1 EC50 = 4200.0 nM 5.38 Antiviral activity against 100 TCID50 wild type HIV1 LAI infected in human PBMC ... 21803462
Human immunodeficiency virus 1 EC50 = 4490.0 nM 5.35 Antiviral activity against HIV1 clade A isolate 4113 infected in human H9 cells ... 21803462
Human immunodeficiency virus 2 EC50 = 7900.0 nM 5.1 Antiviral activity against 100 TCID50 wild-type Human immunodeficiency virus typ... 21803462
Human immunodeficiency virus 1 EC50 = 9700.0 nM 5.01 Antiviral activity against 6250 TCID50 wild type HIV1 LAI infected in human H9 c... 21803462
Human immunodeficiency virus 1 EC50 = 14000.0 nM 4.85 Antiviral activity against 100 TCID50 wild-type Human immunodeficiency virus 1 3... 21803462
Human alphaherpesvirus 2 EC50 = 48000.0 nM 4.32 Antiviral activity against Herpes simplex virus type 2 G infected in HEL cells a... 21803462
Vaccinia virus EC50 = 80000.0 nM 4.1 Antiviral activity against Vaccinia virus infected in HEL cells assessed as inhi... 21803462
Human alphaherpesvirus 1 EC50 = 80000.0 nM 4.1 Antiviral activity against TK-deficient and ACR-resistant Herpes simplex virus t... 21803462

Literature References

PubMed DOI Target Context # Activities
21803462 10.1016/j.ejmech.2011.06.034 Human immunodeficiency virus 1 24
21803462 10.1016/j.ejmech.2011.06.034 No relevant target 3
21803462 10.1016/j.ejmech.2011.06.034 Hepatitis B virus 2
21803462 10.1016/j.ejmech.2011.06.034 Human alphaherpesvirus 1 2
21803462 10.1016/j.ejmech.2011.06.034 ADMET 2
21803462 10.1016/j.ejmech.2011.06.034 Feline coronavirus 1
21803462 10.1016/j.ejmech.2011.06.034 Human immunodeficiency virus 2 1
21803462 10.1016/j.ejmech.2011.06.034 Coxsackievirus B4 1
21803462 10.1016/j.ejmech.2011.06.034 Respiratory syncytial virus 1
21803462 10.1016/j.ejmech.2011.06.034 Influenza A virus 1
21803462 10.1016/j.ejmech.2011.06.034 Influenza B virus 1
21803462 10.1016/j.ejmech.2011.06.034 Human respirovirus 3 1
21803462 10.1016/j.ejmech.2011.06.034 Mammalian orthoreovirus 1 1
21803462 10.1016/j.ejmech.2011.06.034 Sindbis virus 1
21803462 10.1016/j.ejmech.2011.06.034 Punta Toro virus 1
21803462 10.1016/j.ejmech.2011.06.034 HeLa 1
21803462 10.1016/j.ejmech.2011.06.034 Vero 1
21803462 10.1016/j.ejmech.2011.06.034 Human alphaherpesvirus 2 1
21803462 10.1016/j.ejmech.2011.06.034 Vaccinia virus 1
21803462 10.1016/j.ejmech.2011.06.034 HEL 1

Data from ChEMBL 36 via Core Engine