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Compound Detail

CHEMBL207883

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Cn1c2cc(N3CCN(c4ccccn4)CC3)c(N)cc2c(=O)c2c(O)cc(O)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL207883
Phase Preclinical
Structure Type MOL
InChI Key PXSCMKOFBPWJQS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

417.5
MW (Da)
2.41
ALogP
8
HBA
3
HBD
107.8
PSA (Ų)
0.34
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23N5O3
MW 417.47
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.37

Activity Summary

EC50 1 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bovine viral diarrhea virus 1
CHEMBL612571
 EC50 6.22 6.22 600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bovine viral diarrhea virus 1 EC50 = 600.0 nM 6.22 Antiviral activity against Bovine viral diarrhea virus infected in MDBK cells as... 19482481

Literature References

PubMed DOI Target Context # Activities
16610805 10.1021/jm051250z MDBK441 5
16610805 10.1021/jm051250z Bovine viral diarrhea virus 1 2
19388645 10.1021/jm801608u Unchecked 2
19388645 10.1021/jm801608u ADMET 2
16610805 10.1021/jm051250z Human betaherpesvirus 5 2
16610805 10.1021/jm051250z Vesicular stomatitis virus 1
16610805 10.1021/jm051250z Vaccinia virus 1
16610805 10.1021/jm051250z Respiratory syncytial virus 1
16610805 10.1021/jm051250z Coxsackievirus B4 1
16610805 10.1021/jm051250z Human respirovirus 3 1
16610805 10.1021/jm051250z Mammalian orthoreovirus 1 1
16610805 10.1021/jm051250z Sindbis virus 1
16610805 10.1021/jm051250z Punta Toro virus 1
16610805 10.1021/jm051250z Human immunodeficiency virus 1 1
16610805 10.1021/jm051250z Human immunodeficiency virus 2 1
16610805 10.1021/jm051250z Hepatitis C virus 1
16610805 10.1021/jm051250z Huh-5-2 1
19388645 10.1021/jm801608u Bovine viral diarrhea virus 1 1
16610805 10.1021/jm051250z Human alphaherpesvirus 2 1
19482481 10.1016/j.bmc.2009.05.020 Bovine viral diarrhea virus 1 1

Data from ChEMBL 36 via Core Engine