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Compound Detail

CHEMBL216289

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CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL216289
Phase Preclinical
Structure Type MOL
InChI Key PPSRFFUFXFSOAO-GHOLJIKESA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

444.4
MW (Da)
-0.37
ALogP
10
HBA
4
HBD
180.7
PSA (Ų)
0.48
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 C21H24N4O7
MW 444.44
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness -0.09

Activity Summary

EC50 9 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cowpox virus
CHEMBL612672
 EC50 5.51 4.92 3100.0 3
Human alphaherpesvirus 1
CHEMBL377
 EC50 5.14 4.955 7300.0 2
Vaccinia virus
CHEMBL613493
 EC50 5.1 5.1 7900.0 1
Human alphaherpesvirus 3
CHEMBL613132
 EC50 5.04 5.04 9200.0 1
Human alphaherpesvirus 2
CHEMBL370
 EC50 4.89 4.87 13000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cowpox virus EC50 = 3100.0 nM 5.51 Antiviral activity against TK+ Cowpox virus Delta crmA in HFF cells after 48 hrs... 17325220
Human alphaherpesvirus 1 EC50 = 7300.0 nM 5.14 Antiviral activity against TK+ HSV1 E377 in HFF cells after 72 hrs by plaque red... 17325220
Vaccinia virus EC50 = 7900.0 nM 5.1 Antiviral activity against Vaccinia virus in HFF cells after 1 hr by plaque redu... 17325220
Cowpox virus EC50 = 8400.0 nM 5.08 Antiviral activity against Cowpox virus Brighton in HFF cells after 1 hr by plaq... 17325220
Human alphaherpesvirus 3 EC50 = 9200.0 nM 5.04 Antiviral activity against Varicella-Zoster virus Ellen in HFF cells after 10 da... 17325220
Human alphaherpesvirus 2 EC50 = 13000.0 nM 4.89 Antiviral activity against TK- HSV2 MS in HFF cells after 72 hrs by plaque reduc... 17325220
Human alphaherpesvirus 2 EC50 = 14000.0 nM 4.85 Antiviral activity against TK- HSV2 AG3 in HFF cells after 72 hrs by plaque redu... 17325220
Human alphaherpesvirus 1 EC50 = 17000.0 nM 4.77 Antiviral activity against TK- HSV1 DM2.1 in HFF cells after 72 hrs by plaque re... 17325220
Cowpox virus EC50 = 67000.0 nM 4.17 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