Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL443308

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCOC(=O)/C(C#N)=C/c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL443308
Phase Preclinical
Structure Type MOL
InChI Key MYQZREIBPFMKQP-OCTANDHXSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

351.3
MW (Da)
-1.35
ALogP
9
HBA
3
HBD
154.6
PSA (Ų)
0.33
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H17N3O7
MW 351.32
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 0.17

Activity Summary

EC50 9 meas. best 5.72
IC50 1 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania donovani
CHEMBL367
 IC50 5.72 5.72 1900.0 1
Cowpox virus
CHEMBL612672
 EC50 5.72 4.9433 1900.0 3
Human alphaherpesvirus 1
CHEMBL377
 EC50 5.12 4.96 7600.0 2
Human alphaherpesvirus 2
CHEMBL370
 EC50 5.08 5.02 8300.0 2
Vaccinia virus
CHEMBL613493
 EC50 4.75 4.75 18000.0 1
Human alphaherpesvirus 3
CHEMBL613132
 EC50 4.32 4.32 48000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cowpox virus EC50 = 1900.0 nM 5.72 Antiviral activity against TK+ Cowpox virus Delta crmA in HFF cells after 48 hrs... 17325220
Leishmania donovani IC50 = 1900.0 nM 5.72 Antileishmanial activity against Leishmania donovani LV9 promastigotes by MTT me... 16879965
Human alphaherpesvirus 1 EC50 = 7600.0 nM 5.12 Antiviral activity against TK+ HSV1 E377 in HFF cells after 72 hrs by plaque red... 17325220
Human alphaherpesvirus 2 EC50 = 8300.0 nM 5.08 Antiviral activity against TK- HSV2 MS in HFF cells after 72 hrs by plaque reduc... 17325220
Cowpox virus EC50 = 11000.0 nM 4.96 Antiviral activity against Cowpox virus Brighton in HFF cells after 1 hr by plaq... 17325220
Human alphaherpesvirus 2 EC50 = 11000.0 nM 4.96 Antiviral activity against TK- HSV2 AG3 in HFF cells after 72 hrs by plaque redu... 17325220
Human alphaherpesvirus 1 EC50 = 16000.0 nM 4.8 Antiviral activity against TK- HSV1 DM2.1 in HFF cells after 72 hrs by plaque re... 17325220
Vaccinia virus EC50 = 18000.0 nM 4.75 Antiviral activity against Vaccinia virus in HFF cells after 1 hr by plaque redu... 17325220
Human alphaherpesvirus 3 EC50 = 48000.0 nM 4.32 Antiviral activity against Varicella-Zoster virus Ellen in HFF cells after 10 da... 17325220
Cowpox virus EC50 = 71000.0 nM 4.15 Antiviral activity against TK- Cowpox virus TK:GFP lacZ in HFF cells after 48 hr... 17325220

Literature References

PubMed DOI Target Context # Activities
17325220 10.1128/aac.01447-06 Cowpox virus 4
17325220 10.1128/aac.01447-06 Thymidine kinase 3
17325220 10.1128/aac.01447-06 Unchecked 3
17325220 10.1128/aac.01447-06 Human alphaherpesvirus 1 2
17325220 10.1128/aac.01447-06 Human alphaherpesvirus 2 2
16879965 10.1016/j.bmcl.2006.07.042 Leishmania donovani 1
16879965 10.1016/j.bmcl.2006.07.042 Vaccinia virus 1
16879965 10.1016/j.bmcl.2006.07.042 Cowpox virus 1
17325220 10.1128/aac.01447-06 Vaccinia virus 1
17325220 10.1128/aac.01447-06 HFF 1
17325220 10.1128/aac.01447-06 Human alphaherpesvirus 3 1

Data from ChEMBL 36 via Core Engine