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Compound Detail

CHEMBL1830068

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Nc1ncnc2c1ncn2CCOCP(=O)([O-])[S-].[Na+].[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1830068
Phase Preclinical
Structure Type MOL
InChI Key HQIIYLURLHFHOW-UHFFFAOYSA-L
Parent Compound CHEMBL1851738
Active Moiety CHEMBL1851738
6
Targets
21
Activities
1
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

289.3
MW (Da)
0.50
ALogP
7
HBA
3
HBD
116.2
PSA (Ų)
0.42
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 C8H10N5Na2O3PS
MW 333.22
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.70

Activity Summary

EC50 21 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.66 5.7657 220.0 14
Hepatitis B virus
CHEMBL613497
 EC50 5.52 5.435 3000.0 2
Human immunodeficiency virus 2
CHEMBL380
 EC50 4.64 4.64 23000.0 1
Human alphaherpesvirus 2
CHEMBL370
 EC50 4.62 4.62 24000.0 1
Human alphaherpesvirus 1
CHEMBL377
 EC50 4.62 4.51 24000.0 2
Vaccinia virus
CHEMBL613493
 EC50 4.08 4.08 84000.0 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 = 220.0 nM 6.66 Antiviral activity against HIV1 clade F isolate 2338 infected in human H9 cells ... 21803462
Human immunodeficiency virus 1 EC50 = 300.0 nM 6.52 Antiviral activity against HIV1 clade A/E isolate 2165 infected in human H9 cell... 21803462
Human immunodeficiency virus 1 EC50 = 450.0 nM 6.35 Antiviral activity against HIV1 clade C isolate 4110 infected in human H9 cells ... 21803462
Human immunodeficiency virus 1 EC50 = 490.0 nM 6.31 Antiviral activity against HIV1 clade C isolate 2914 infected in human H9 cells ... 21803462
Human immunodeficiency virus 1 EC50 = 490.0 nM 6.31 Antiviral activity against HIV1 clade B isolate 2101 infected in human H9 cells ... 21803462
Human immunodeficiency virus 1 EC50 = 880.0 nM 6.06 Antiviral activity against HIV1 clade G isolate 3187 infected in human H9 cells ... 21803462
Human immunodeficiency virus 1 EC50 = 1640.0 nM 5.79 Antiviral activity against HIV1 clade A isolate 4113 infected in human H9 cells ... 21803462
Human immunodeficiency virus 1 EC50 = 1900.0 nM 5.72 Antiviral activity against 125 TCID50 wild type HIV1 LAI infected in human H9 ce... 21803462
Human immunodeficiency virus 1 EC50 = 2770.0 nM 5.56 Antiviral activity against HIV1 clade D isolate 1649 infected in human H9 cells ... 21803462
Human immunodeficiency virus 1 EC50 = 2800.0 nM 5.55 Antiviral activity against HIV1 clade B isolate 1722 infected in human H9 cells ... 21803462
Hepatitis B virus EC50 = 3000.0 nM 5.52 Antiviral activity against Hepatitis B virus infected in human HepAD38 cells ass... 21803462
Human immunodeficiency virus 1 EC50 = 3410.0 nM 5.47 Antiviral activity against HIV1 clade B isolate 2056 infected in human H9 cells ... 21803462
Hepatitis B virus EC50 = 4500.0 nM 5.35 Antiviral activity against Hepatitis B virus infected in human HuH7 cells assess... 21803462
Human immunodeficiency virus 1 EC50 = 14000.0 nM 4.85 Antiviral activity against 100 TCID50 wild type HIV1 LAI infected in human PBMC ... 21803462
Human immunodeficiency virus 1 EC50 = 16000.0 nM 4.8 Antiviral activity against 100 TCID50 wild-type Human immunodeficiency virus 1 3... 21803462
Human immunodeficiency virus 1 EC50 = 17000.0 nM 4.77 Antiviral activity against 6250 TCID50 wild type HIV1 LAI infected in human H9 c... 21803462
Human immunodeficiency virus 2 EC50 = 23000.0 nM 4.64 Antiviral activity against 100 TCID50 wild-type Human immunodeficiency virus typ... 21803462
Human alphaherpesvirus 2 EC50 = 24000.0 nM 4.62 Antiviral activity against Herpes simplex virus type 2 G infected in HEL cells a... 21803462
Human alphaherpesvirus 1 EC50 = 24000.0 nM 4.62 Antiviral activity against TK-deficient and ACR-resistant Herpes simplex virus t... 21803462
Human alphaherpesvirus 1 EC50 = 40000.0 nM 4.4 Antiviral activity against Herpes simplex virus type 1 KOS infected in HEL cells... 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 Hepatitis B virus 4
21803462 10.1016/j.ejmech.2011.06.034 No relevant target 3
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 HeLa 1
23603046 10.1016/j.ejmech.2013.02.039 Vaccinia virus 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 Feline coronavirus 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