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Compound Detail

CHEMBL578448

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[N-]=[N+]=N[C@H]1C[C@H](n2cnc3c(O)nc(N)nc32)O[C@@H]1CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL578448
Phase Preclinical
Structure Type MOL
InChI Key HETOJIJPBJGZFJ-KVQBGUIXSA-N
3
Targets
15
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

292.3
MW (Da)
0.07
ALogP
9
HBA
3
HBD
168.1
PSA (Ų)
0.41
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H12N8O3
MW 292.26
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.57

Activity Summary

IC50 13 meas. best 6.72
EC50 2 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.75 6.75 180.0 1
Human immunodeficiency virus
CHEMBL613758
 EC50 6.75 6.75 180.0 1
Human immunodeficiency virus 1
CHEMBL378
 IC50 6.72 5.3692 190.0 12
PBMC
CHEMBL613107
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus EC50 = 180.0 nM 6.75 Antiviral activity against HIV in human PBM cells by RNA replicon assay 19433343
Human immunodeficiency virus 1 EC50 = 180.0 nM 6.75 Antiviral activity against HIV1 LAI infected in human PBM cells after 5 days 19948402
Human immunodeficiency virus 1 IC50 = 190.0 nM 6.72 Antiviral activity against HIV1 infected in human PBMC assessed as inhibition of... 19596885
Human immunodeficiency virus 1 IC50 = 1700.0 nM 5.77 Antiviral activity against HIV1 infected in human MT2 cells assessed as inhibiti... 19596885
Human immunodeficiency virus 1 IC50 = 1700.0 nM 5.77 Antiviral activity against HIV1 harboring reverse transcriptase M184V mutant inf... 19596885
Human immunodeficiency virus 1 IC50 = 2100.0 nM 5.68 Antiviral activity against HIV1 infected in human HeLa P4/R5 cells assessed as i... 19596885
Human immunodeficiency virus 1 IC50 = 2900.0 nM 5.54 Antiviral activity against HIV1 harboring reverse transcriptase L74V mutant infe... 19596885
Human immunodeficiency virus 1 IC50 = 3700.0 nM 5.43 Antiviral activity against HIV1 harboring reverse transcriptase M41L/D67N/K70R/T... 19596885
Human immunodeficiency virus 1 IC50 = 5000.0 nM 5.3 Antiviral activity against HIV1 harboring reverse transcriptase K65R mutant infe... 19596885
Human immunodeficiency virus 1 IC50 = 5200.0 nM 5.28 Antiviral activity against HIV1 harboring reverse transcriptase M41L/L210W/T215Y... 19596885
Human immunodeficiency virus 1 IC50 = 7600.0 nM 5.12 Antiviral activity against HIV1 harboring reverse transcriptase D67N/K70R/T215F/... 19596885
Human immunodeficiency virus 1 IC50 = 7900.0 nM 5.1 Antiviral activity against HIV1 harboring reverse transcriptase M41L/D67N/K70R/L... 19596885
Human immunodeficiency virus 1 IC50 = 26400.0 nM 4.58 Antiviral activity against HIV1 harboring reverse transcriptase diserine insert ... 19596885
Human immunodeficiency virus 1 IC50 = 72900.0 nM 4.14 Antiviral activity against HIV1 harboring reverse transcriptase Q151M mutant inf... 19596885
PBMC IC50 = 100000.0 nM 4.0 Cytotoxicity against human PBMC after 5 days 19948402

Literature References

PubMed DOI Target Context # Activities
19596885 10.1128/aac.00392-09 Human immunodeficiency virus 1 22
19596885 10.1128/aac.00392-09 HepG2 8
19596885 10.1128/aac.00392-09 PBMC 4
19433343 10.1016/j.ejmech.2009.04.003 Hepatitis C virus 2
19596885 10.1128/aac.00392-09 ADMET 2
19596885 10.1128/aac.00392-09 CCRF-CEM 2
19596885 10.1128/aac.00392-09 Vero 2
19596885 10.1128/aac.00392-09 MT2 2
20833052 10.1016/j.bmc.2010.07.006 Plasmodium falciparum 2
19948402 10.1016/j.bmcl.2009.11.031 Human immunodeficiency virus 1 2
19433343 10.1016/j.ejmech.2009.04.003 Human immunodeficiency virus 2
19948402 10.1016/j.bmcl.2009.11.031 Vero 1
19948402 10.1016/j.bmcl.2009.11.031 CCRF-CEM 1
19948402 10.1016/j.bmcl.2009.11.031 PBMC 1
19433343 10.1016/j.ejmech.2009.04.003 Vero 1
19433343 10.1016/j.ejmech.2009.04.003 CCRF-CEM 1
19433343 10.1016/j.ejmech.2009.04.003 PBMC 1

Data from ChEMBL 36 via Core Engine