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Compound Detail

CHEMBL2037256

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C/C(=N\NC(N)=O)c1ccc2[nH]c(C3CCCCC3)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2037256
Phase Preclinical
Structure Type MOL
InChI Key AOQCCMLIAJCOID-KEBDBYFISA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

299.4
MW (Da)
3.00
ALogP
3
HBA
3
HBD
96.2
PSA (Ų)
0.60
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 C16H21N5O
MW 299.38
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.67

Activity Summary

EC50 1 meas. best 4.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 4.36 4.36 44000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 44000.0 nM 4.36 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