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Compound Detail

CHEMBL474852

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CC[C@H](C)[C@@H](N)C(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL474852
Phase Preclinical
Structure Type MOL
InChI Key CAROJMQVDXUOOR-HNBAYFOGSA-N
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
7
Publications
0
Known Names

Molecular Properties

380.4
MW (Da)
-1.06
ALogP
11
HBA
4
HBD
171.6
PSA (Ų)
0.45
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H24N6O5
MW 380.41
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 1.06

Activity Summary

EC50 2 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vaccinia virus
CHEMBL613493
 EC50 5.54 5.54 2900.0 1
Cowpox virus
CHEMBL612672
 EC50 5.46 5.46 3500.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 7.9 hr Rattus norvegicus
T1/2 0.31 hr Rattus norvegicus
T1/2 1.61 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vaccinia virus EC50 = 2900.0 nM 5.54 Antiviral activity against Vaccinia virus infected in human foreskin fibroblasts... 19097789
Cowpox virus EC50 = 3500.0 nM 5.46 Antiviral activity against Cowpox virus infected in human foreskin fibroblasts b... 19097789

Literature References

PubMed DOI Target Context # Activities
19097789 10.1016/j.bmcl.2008.12.031 Vaccinia virus 1
19097789 10.1016/j.bmcl.2008.12.031 Cowpox virus 1
19097789 10.1016/j.bmcl.2008.12.031 HFF 1
19097789 10.1016/j.bmcl.2008.12.031 Intestine 1
19097789 10.1016/j.bmcl.2008.12.031 Liver 1
19097789 10.1016/j.bmcl.2008.12.031 Plasma 1
19097789 10.1016/j.bmcl.2008.12.031 No relevant target 1

Data from ChEMBL 36 via Core Engine