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Compound Detail

CHEMBL223205

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O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/I
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL223205
Phase Preclinical
Structure Type MOL
InChI Key LOLNFJHUEIDGNH-PIXDULNESA-N
3
Targets
8
Activities
3
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

380.1
MW (Da)
-0.42
ALogP
6
HBA
3
HBD
104.5
PSA (Ų)
0.62
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 C11H13IN2O5
MW 380.14
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.98

Activity Summary

EC50 4 meas. best 8.0
IC50 3 meas. best 5.36
Ki 1 meas. best 4.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Homo sapiens
CHEMBL372
 EC50 8.0 6.4925 10.0 4
Homo sapiens
CHEMBL372
 IC50 5.36 4.715 4400.0 2
Unchecked
CHEMBL612545
 Ki 4.6 4.6 25000.0 1
ADMET
CHEMBL612558
 IC50 4.19 4.19 63920.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Homo sapiens EC50 = 10.0 nM 8.0 Inhibitory concentration of the drug against the cytopathic effect for ellen str... 8394933
Homo sapiens EC50 = 20.0 nM 7.7 Inhibitory concentration of the drug against the cytopathic effect for E-377 str... 8394933
Homo sapiens EC50 = 2210.0 nM 5.66 Inhibitory concentration of the drug against the cytopathic effect for MS strain... 8394933
Homo sapiens IC50 = 4400.0 nM 5.36 Concentration of the drug required to reduce the proliferation of human foreskin... 8394933
Homo sapiens EC50 = 24800.0 nM 4.61 Inhibitory concentration of the drug against the cytopathic effect for AD169 str... 8394933
Unchecked Ki = 25000.0 nM 4.6 Inhibition constant was determined for the facilitated transport of [3N]-thymidi... 2299637
ADMET IC50 = 63920.0 nM 4.19 Cytotoxicity against mouse L1210/0 cells after 48 hrs 17341060
Homo sapiens IC50 = 86000.0 nM 4.07 Concentration of the drug required to reduce the uptake of neural red stain by u... 8394933

Literature References

PubMed DOI Target Context # Activities
8394933 10.1021/jm00069a004 Homo sapiens 6
2985782 10.1021/jm50001a003 Human alphaherpesvirus 1 4
2985782 10.1021/jm50001a003 Human alphaherpesvirus 2 2
2985782 10.1021/jm50001a003 L1210 2
12620076 10.1021/jm020299r Human alphaherpesvirus 1 1
12620076 10.1021/jm020299r Human alphaherpesvirus 2 1
12620076 10.1021/jm020299r Vaccinia virus 1
2985782 10.1021/jm50001a003 Vaccinia virus 1
2985782 10.1021/jm50001a003 Vesicular stomatitis virus 1
2985782 10.1021/jm50001a003 Homo sapiens 1
2985782 10.1021/jm50001a003 Rattus norvegicus 1
2299637 10.1021/jm00164a039 Vero 1
2299637 10.1021/jm00164a039 Unchecked 1
8394933 10.1021/jm00069a004 Raji 1
17341060 10.1021/jm061445m ADMET 1

Data from ChEMBL 36 via Core Engine