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Compound Detail

CHEMBL300793

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

Basic Information

ChEMBL ID CHEMBL300793
Phase Preclinical
Structure Type MOL
InChI Key RXRGZNYSEHTMHC-RNFRBKRXSA-N
5
Targets
13
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

213.2
MW (Da)
-1.31
ALogP
7
HBA
2
HBD
99.6
PSA (Ų)
0.63
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C8H11N3O4
MW 213.19
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness 1.01

Activity Summary

IC50 7 meas. best 7.1
EC50 6 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 EC50 8.3 7.55 5.0 2
CCRF-CEM
CHEMBL382
 EC50 8.05 8.05 9.0 1
Hepatoma cell line
CHEMBL614821
 EC50 8.0 8.0 10.0 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.8 7.8 16.0 2
CCRF-CEM
CHEMBL382
 IC50 7.1 5.87 80.0 3
Vero
CHEMBL391
 IC50 6.77 5.925 170.0 2
ADMET
CHEMBL612558
 IC50 4.21 4.21 62000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET EC50 = 5.0 nM 8.3 Tested in vitro for the antiviral assay in mitogen stimulated human peripheral b... -
CCRF-CEM EC50 = 9.0 nM 8.05 Effective concentration for inhibition of virus production in human CEM cells 8496934
Hepatoma cell line EC50 = 10.0 nM 8.0 Antiviral activity against hepatitis B virus in human hepatoma cell line (2.2.15... -
Human immunodeficiency virus 1 EC50 = 16.0 nM 7.8 Concentration required for antiviral activity in PBMC (human peripheral blood mo... 8410975
Human immunodeficiency virus 1 EC50 = 16.0 nM 7.8 Effective concentration against HIV-1 strain LAV in human peripheral blood monon... 8496934
CCRF-CEM IC50 = 80.0 nM 7.1 Tested in vitro for the cytotoxic activity against uninfected CEM cells -
ADMET EC50 = 160.0 nM 6.8 Effective concentration against HIV-1 in peripheral blood mononuclear cells (PBM... 1597854
Vero IC50 = 170.0 nM 6.77 Tested in vitro for the cytotoxic activity against uninfected Vero cells -
CCRF-CEM IC50 = 2400.0 nM 5.62 Cytotoxicity in H1 CEM cells -
Vero IC50 = 8300.0 nM 5.08 Cytotoxicity in vero cells. 1597854
CCRF-CEM IC50 = 12800.0 nM 4.89 Cytotoxicity against uninfected PHA-stimulated CEM cells 8496934
ADMET IC50 = 62000.0 nM 4.21 Cytotoxicity in peripheral blood mononuclear cells (PBM). 1597854
ADMET IC50 = 62000.0 nM 4.21 Cytotoxicity against uninfected PHA-stimulated peripheral blood mononuclear (PBM... 8496934

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(01)80870-2 ADMET 2
1597854 10.1021/jm00089a007 ADMET 2
8496934 10.1021/jm00057a001 CCRF-CEM 2
- 10.1016/0960-894X(95)00343-R CCRF-CEM 2
8410975 10.1021/jm00070a006 Human immunodeficiency virus 1 1
- 10.1016/S0960-894X(01)80870-2 Vero 1
- 10.1016/S0960-894X(01)80870-2 MT4 1
- 10.1016/S0960-894X(01)80870-2 CCRF-CEM 1
1597854 10.1021/jm00089a007 Vero 1
8496934 10.1021/jm00057a001 Human immunodeficiency virus 1 1
8496934 10.1021/jm00057a001 ADMET 1
- 10.1016/0960-894X(95)00343-R Hepatoma cell line 1
- 10.1016/0960-894X(95)00343-R Unchecked 1

Data from ChEMBL 36 via Core Engine