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Compound Detail

CHEMBL433859

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Nc1ccn([C@H]2C[Se][C@@H](CO)O2)c(=O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL433859
Phase Preclinical
Structure Type MOL
InChI Key KMWPAEJQUCVVGC-RQJHMYQMSA-N
6
Targets
14
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

276.1
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H11N3O3Se
MW 276.15

Activity Summary

EC50 11 meas. best 6.96
IC50 3 meas. best 4.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.96 5.5929 110.0 7
ADMET
CHEMBL612558
 EC50 6.06 6.06 880.0 1
HepG2
CHEMBL395
 EC50 5.92 5.92 1200.0 1
Hepatitis B virus
CHEMBL613497
 EC50 5.92 5.92 1200.0 1
CCRF-CEM
CHEMBL382
 IC50 4.0 4.0 100000.0 1
Vero
CHEMBL391
 IC50 4.0 4.0 100000.0 1
ADMET
CHEMBL612558
 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 1 EC50 = 110.0 nM 6.96 Anti HIV activity against cloned FTC-sensitive mutant xxBRU HIV-1 11052795
ADMET EC50 = 880.0 nM 6.06 In vitro anti-HIV activity in peripheral blood mononuclear cells. 9301659
Human immunodeficiency virus 1 EC50 = 900.0 nM 6.05 Antiviral activity against Immunodeficiency virus type-1 (HIV-1) in peripheral b... 11052795
HepG2 EC50 = 1200.0 nM 5.92 In vitro effective concentration against hepatitis B virus was determined in 2.2... 9301659
Hepatitis B virus EC50 = 1200.0 nM 5.92 Antiviral activity against Hepatitis B virus (HBV) in 2.2.15 cells 11052795
Human immunodeficiency virus 1 EC50 = 1840.0 nM 5.74 Anti HIV activity against cloned FTC-sensitive mutant xxBRU HIV-1 11052795
Human immunodeficiency virus 1 EC50 = 2700.0 nM 5.57 Antiviral activity against Immunodeficiency virus type-1 (HIV-1) in peripheral b... 11052795
Human immunodeficiency virus 1 EC50 = 3400.0 nM 5.47 Antiviral activity against Immunodeficiency virus type-1 (HIV-1) in peripheral b... 11052795
Human immunodeficiency virus 1 EC50 = 8620.0 nM 5.06 Anti HIV activity against cloned FTC-sensitive mutant xxBRU HIV-1 11052795
Human immunodeficiency virus 1 EC50 = 50000.0 nM 4.3 Anti HIV activity against cloned FTC/3TC-resistant mutant M184V HIV-1 11052795
ADMET IC50 = 100000.0 nM 4.0 In vitro cytotoxicity against PBM cells 11052795
CCRF-CEM IC50 = 100000.0 nM 4.0 In vitro cytotoxicity against CEM cells 11052795
Vero IC50 = 100000.0 nM 4.0 In vitro cytotoxicity against Vero cells 11052795

Literature References

PubMed DOI Target Context # Activities
11052795 10.1021/jm990113x Human immunodeficiency virus 1 15
11052795 10.1021/jm990113x Unchecked 6
9301659 10.1021/jm9703698 ADMET 3
11052795 10.1021/jm990113x ADMET 3
11052795 10.1021/jm990113x CCRF-CEM 3
11052795 10.1021/jm990113x Vero 3
9301659 10.1021/jm9703698 HepG2 1
9301659 10.1021/jm9703698 CCRF-CEM 1
11052795 10.1021/jm990113x Hepatitis B virus 1

Data from ChEMBL 36 via Core Engine