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Compound Detail

CHEMBL2037241

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CC(=O)c1ccc2c(c1)nc(-c1ccccc1)n2C1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2037241
Phase Preclinical
Structure Type MOL
InChI Key IZOYFUUNVZTUQF-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

318.4
MW (Da)
5.41
ALogP
3
HBA
0
HBD
34.9
PSA (Ų)
0.61
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N2O
MW 318.42
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.05

Activity Summary

EC50 3 meas. best 4.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Yellow fever virus
CHEMBL613731
 EC50 4.88 4.88 13200.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 4.6 4.41 25000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Yellow fever virus EC50 = 13200.0 nM 4.88 Antiviral activity against Yellow fever virus 17D infected in BHK21 cells assess... 22513121
NON-PROTEIN TARGET EC50 = 25000.0 nM 4.6 Antiviral activity against Human respiratory syncytial virus A2 ATCC VR-1540 inf... 22513121
NON-PROTEIN TARGET EC50 = 60000.0 nM 4.22 Antiviral activity against BVDV1 NADL ATCC VR-534 infected in MDBK cells assesse... 22513121

Literature References

PubMed DOI Target Context # Activities
22513121 10.1016/j.ejmech.2012.03.038 NON-PROTEIN TARGET 2
22513121 10.1016/j.ejmech.2012.03.038 MT4 1
22513121 10.1016/j.ejmech.2012.03.038 Human immunodeficiency virus 1 1
22513121 10.1016/j.ejmech.2012.03.038 ADMET 1
22513121 10.1016/j.ejmech.2012.03.038 BHK-21 1
22513121 10.1016/j.ejmech.2012.03.038 Yellow fever virus 1
22513121 10.1016/j.ejmech.2012.03.038 Mammalian orthoreovirus 1 1
22513121 10.1016/j.ejmech.2012.03.038 Vero 1
22513121 10.1016/j.ejmech.2012.03.038 Coxsackievirus B5 1
22513121 10.1016/j.ejmech.2012.03.038 Poliovirus 1 1
22513121 10.1016/j.ejmech.2012.03.038 Vesicular stomatitis Indiana virus 1
22513121 10.1016/j.ejmech.2012.03.038 Vaccinia virus 1
22513121 10.1016/j.ejmech.2012.03.038 Human alphaherpesvirus 1 1

Data from ChEMBL 36 via Core Engine