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Compound Detail

CHEMBL104245

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Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL104245
Phase Preclinical
Structure Type MOL
InChI Key HBOMLICNUCNMMY-CSMHCCOUSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

267.2
MW (Da)
-0.20
ALogP
6
HBA
2
HBD
133.1
PSA (Ų)
0.45
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C10H13N5O4
MW 267.24
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.89

Activity Summary

EC50 9 meas. best 10.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 2
CHEMBL380
 EC50 10.44 10.44 0.0 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.98 7.62 10.5 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 2 EC50 = 0.036 nM 10.44 Antiviral activity against wild type HIV-2 ROD infected in human MT4 cells asses... 37536208
Human immunodeficiency virus 1 EC50 = 10.5 nM 7.98 Antiviral activity against HIV-1 L1001 mutant infected in human MT4 cells assess... 37536208
Human immunodeficiency virus 1 EC50 = 21.0 nM 7.68 Antiviral activity against HIV-1 Y188L mutant infected in human MT4 cells assess... 37536208
Human immunodeficiency virus 1 EC50 = 22.1 nM 7.66 Antiviral activity against HIV-1 Y181C mutant infected in human MT4 cells assess... 37536208
Human immunodeficiency virus 1 EC50 = 23.6 nM 7.63 Antiviral activity against HIV-1 E138K mutant infected in human MT4 cells assess... 37536208
Human immunodeficiency virus 1 EC50 = 28.8 nM 7.54 Antiviral activity against HIV-1 RES056 mutant infected in human MT4 cells asses... 37536208
Human immunodeficiency virus 1 EC50 = 29.6 nM 7.53 Antiviral activity against HIV-1 K103N mutant infected in human MT4 cells assess... 37536208
Human immunodeficiency virus 1 EC50 = 30.0 nM 7.52 Antiviral activity against wild type HIV-1 IIIB infected in human MT4 cells asse... 37536208
Human immunodeficiency virus 1 EC50 = 37.8 nM 7.42 Antiviral activity against HIV-1 F227L/V106A mutant infected in human MT4 cells ... 37536208

Literature References

PubMed DOI Target Context # Activities
37536208 10.1016/j.ejmech.2023.115686 Human immunodeficiency virus 1 8
37536208 10.1016/j.ejmech.2023.115686 Human immunodeficiency virus 2 1
37536208 10.1016/j.ejmech.2023.115686 MT4 1
37536208 10.1016/j.ejmech.2023.115686 ADMET 1

Data from ChEMBL 36 via Core Engine