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Compound Detail

CHEMBL2037259

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COc1ccc(-c2nc3cc(/C(C)=N/NC(N)=S)ccc3n2C2CCCCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2037259
Phase Preclinical
Structure Type MOL
InChI Key ZSGKGHOTOGBHJN-CVKSISIWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

421.6
MW (Da)
4.77
ALogP
5
HBA
2
HBD
77.5
PSA (Ų)
0.35
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27N5OS
MW 421.57
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.49

Activity Summary

EC50 1 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.16 5.16 7000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 7000.0 nM 5.16 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