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Compound Detail

CHEMBL590121

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[N-]=[N+]=N[C@H]1C[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL590121
Phase Preclinical
Structure Type MOL
InChI Key XDRZJDXXQHFAAE-RRKCRQDMSA-N
3
Targets
15
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

276.3
MW (Da)
0.37
ALogP
8
HBA
2
HBD
147.8
PSA (Ų)
0.47
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 C10H12N8O2
MW 276.26
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.91

Activity Summary

IC50 14 meas. best 6.44
EC50 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 6.44 4.8733 360.0 12
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.4 6.4 400.0 1
PBMC
CHEMBL613107
 IC50 4.13 4.13 74300.0 1
CCRF-CEM
CHEMBL382
 IC50 4.06 4.06 86200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 IC50 = 360.0 nM 6.44 Antiviral activity against HIV1 infected in human PBMC assessed as inhibition of... 19596885
Human immunodeficiency virus 1 EC50 = 400.0 nM 6.4 Antiviral activity against HIV1 LAI infected in human PBM cells after 5 days 19948402
Human immunodeficiency virus 1 IC50 = 6400.0 nM 5.19 Antiviral activity against HIV1 infected in human MT2 cells assessed as inhibiti... 19596885
Human immunodeficiency virus 1 IC50 = 8900.0 nM 5.05 Antiviral activity against HIV1 harboring reverse transcriptase M184V mutant inf... 19596885
Human immunodeficiency virus 1 IC50 = 9800.0 nM 5.01 Antiviral activity against HIV1 harboring reverse transcriptase K65R mutant infe... 19596885
Human immunodeficiency virus 1 IC50 = 10000.0 nM 5.0 Antiviral activity against HIV1 infected in human HeLa P4/R5 cells assessed as i... 19596885
Human immunodeficiency virus 1 IC50 = 13700.0 nM 4.86 Antiviral activity against HIV1 harboring reverse transcriptase L74V mutant infe... 19596885
Human immunodeficiency virus 1 IC50 = 19400.0 nM 4.71 Antiviral activity against HIV1 harboring reverse transcriptase M41L/D67N/K70R/T... 19596885
Human immunodeficiency virus 1 IC50 = 24200.0 nM 4.62 Antiviral activity against HIV1 harboring reverse transcriptase M41L/L210W/T215Y... 19596885
Human immunodeficiency virus 1 IC50 = 29900.0 nM 4.52 Antiviral activity against HIV1 harboring reverse transcriptase diserine insert ... 19596885
Human immunodeficiency virus 1 IC50 = 31600.0 nM 4.5 Antiviral activity against HIV1 harboring reverse transcriptase D67N/K70R/T215F/... 19596885
Human immunodeficiency virus 1 IC50 = 37500.0 nM 4.43 Antiviral activity against HIV1 harboring reverse transcriptase M41L/D67N/K70R/L... 19596885
Human immunodeficiency virus 1 IC50 = 70100.0 nM 4.15 Antiviral activity against HIV1 harboring reverse transcriptase Q151M mutant inf... 19596885
PBMC IC50 = 74300.0 nM 4.13 Cytotoxicity against human PBMC after 5 days 19948402
CCRF-CEM IC50 = 86200.0 nM 4.06 Cytotoxicity against human CEM cells after 5 days 19948402

Literature References

PubMed DOI Target Context # Activities
19596885 10.1128/aac.00392-09 Human immunodeficiency virus 1 21
19596885 10.1128/aac.00392-09 HepG2 8
3497272 10.1021/jm00391a003 MT4 6
3499515 10.1021/jm00394a034 MT4 4
3499515 10.1021/jm00394a034 Unchecked 2
19596885 10.1128/aac.00392-09 Vero 2
19596885 10.1128/aac.00392-09 MT2 2
19596885 10.1128/aac.00392-09 PBMC 2
19596885 10.1128/aac.00392-09 CCRF-CEM 2
19596885 10.1128/aac.00392-09 ADMET 2
19948402 10.1016/j.bmcl.2009.11.031 Human immunodeficiency virus 1 2
3172142 10.1021/jm00118a033 MT4 2
2754700 10.1021/jm00128a013 Human immunodeficiency virus type 1 reverse transcriptase 2
3497272 10.1021/jm00391a003 ATH-8 cell line 2
2754702 10.1021/jm00128a017 Unchecked 2
2754702 10.1021/jm00128a017 MT4 2
3172142 10.1021/jm00118a033 Human immunodeficiency virus 1 1
3497272 10.1021/jm00391a003 ADMET 1
2754702 10.1021/jm00128a017 No relevant target 1
2754702 10.1021/jm00128a017 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine