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Compound Detail

CHEMBL2037179

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COc1ccc(-c2nc3cc(/C(C)=N/NC(N)=S)ccc3[nH]2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2037179
Phase Preclinical
Structure Type MOL
InChI Key KZEKGCFYTLFCLW-UFFVCSGVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

339.4
MW (Da)
2.80
ALogP
4
HBA
3
HBD
88.3
PSA (Ų)
0.39
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17N5OS
MW 339.42
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.64

Activity Summary

EC50 1 meas. best 5.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.73 5.73 1850.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 1850.0 nM 5.73 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