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Compound Detail

CHEMBL276563

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

Basic Information

ChEMBL ID CHEMBL276563
Phase Preclinical
Structure Type MOL
InChI Key ZNPKSOLUIAAPQI-NYNCVSEMSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

283.2
MW (Da)
-0.88
ALogP
7
HBA
3
HBD
153.3
PSA (Ų)
0.37
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 C10H13N5O5
MW 283.24
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.74

Activity Summary

IC50 10 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.0 8.0 10.0 1
Human immunodeficiency virus
CHEMBL613758
 IC50 8.0 8.0 10.0 1
CD-4+ (A 3.01)
CHEMBL614148
 IC50 8.0 8.0 10.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.7 7.7 20.0 1
MT2
CHEMBL614184
 IC50 6.47 6.384 340.0 5
H9
CHEMBL614806
 IC50 6.4 6.4 400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 10.0 nM 8.0 Compound was tested in vitro for inhibition of cytopathogenicity of LAV(IIIB) in... 1573638
CD-4+ (A 3.01) IC50 = 10.0 nM 8.0 Antiviral activity in CD-4+ (A 3.01) cell line expressed as IC50 -
Human immunodeficiency virus IC50 = 10.0 nM 8.0 In vitro inhibitory activity against HIV was determined 8120862
NON-PROTEIN TARGET IC50 = 20.0 nM 7.7 In vitro Cytotoxic concentration which reduced HIV-1 LAV infected peripheral blo... 1573638
MT2 IC50 = 340.0 nM 6.47 In vitro Cytotoxic concentration which reduced G 691-2(post-AZT) infected MT-2 c... 1573638
H9 IC50 = 400.0 nM 6.4 In vitro Cytotoxic concentration which reduced HIV-1 LAV infected H9 cells by 50... 1573638
MT2 IC50 = 400.0 nM 6.4 In vitro Cytotoxic concentration which reduced HIV-1 LAV infected MT-2 cells by ... 1573638
MT2 IC50 = 400.0 nM 6.4 In vitro Cytotoxic concentration which reduced H 112-2(pre-AZT) infected MT-2 ce... 1573638
MT2 IC50 = 430.0 nM 6.37 In vitro Cytotoxic concentration which reduced G 762-3(pre-AZT) infected MT-2 ce... 1573638
MT2 IC50 = 520.0 nM 6.28 In vitro Cytotoxic concentration which reduced G 910-6p2 (post-AZT) infected MT-... 1573638

Literature References

PubMed DOI Target Context # Activities
1573638 10.1021/jm00086a013 MT2 8
1573638 10.1021/jm00086a013 Unchecked 6
1573638 10.1021/jm00086a013 NON-PROTEIN TARGET 6
1573638 10.1021/jm00086a013 H9 3
- 10.1016/S0960-894X(97)00178-9 CD-4+ (A 3.01) 2
8120862 10.1021/jm00030a001 Human immunodeficiency virus 1
17470654 10.1128/aac.00212-07 ADMET 1
17470654 10.1128/aac.00212-07 Porcine endogenous retrovirus 1

Data from ChEMBL 36 via Core Engine