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Compound Detail

CHEMBL2037180

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COc1ccc(-c2nc3cc(/C(C)=N/NC(N)=S)ccc3[nH]2)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2037180
Phase Preclinical
Structure Type MOL
InChI Key GAYPWMYYIGMGBV-LSHDLFTRSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

369.4
MW (Da)
2.80
ALogP
5
HBA
3
HBD
97.5
PSA (Ų)
0.36
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 C18H19N5O2S
MW 369.45
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.42

Activity Summary

EC50 3 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 8.7 7.4 2.0 2
Hepatitis C virus
CHEMBL379
 EC50 5.96 5.96 1110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 2.0 nM 8.7 Antiviral activity against BVDV NADL infected in MDBK cells assessed as inhibiti... 27161176
NON-PROTEIN TARGET EC50 = 800.0 nM 6.1 Antiviral activity against BVDV1 NADL ATCC VR-534 infected in MDBK cells assesse... 22513121
Hepatitis C virus EC50 = 1110.0 nM 5.96 Antiviral activity against Hepatitis C virus genotype 1b infected in human GS4.1... 22513121

Literature References

PubMed DOI Target Context # Activities
22513121 10.1016/j.ejmech.2012.03.038 ADMET 2
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 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
22513121 10.1016/j.ejmech.2012.03.038 Hepatitis C virus 1
27161176 10.1016/j.ejmech.2016.03.080 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine