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Compound Detail

CHEMBL111951

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Nc1ccc(-c2nc3ccccc3[nH]2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL111951
Phase Preclinical
Structure Type MOL
InChI Key VQFBXSRZSUJGOF-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

209.2
MW (Da)
2.81
ALogP
2
HBA
2
HBD
54.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H11N3
MW 209.25
Aromatic Rings 3
Heavy Atoms 16
NP-Likeness -0.96

Activity Summary

EC50 3 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bovine viral diarrhea virus 1
CHEMBL612571
 EC50 4.8 4.8 16000.0 1
Coxsackievirus B2
CHEMBL613202
 EC50 4.72 4.72 19000.0 1
Mammalian orthoreovirus 1
CHEMBL612927
 EC50 4.07 4.07 85000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bovine viral diarrhea virus 1 EC50 = 16000.0 nM 4.8 Antiviral activity against Bovine viral diarrhea virus NADL infected in MDBK cel... 20359898
Coxsackievirus B2 EC50 = 19000.0 nM 4.72 Antiviral activity against Human coxsackievirus B2 Ohio-1 infected in african gr... 20359898
Mammalian orthoreovirus 1 EC50 = 85000.0 nM 4.07 Antiviral activity against Reovirus 1 3651 infected in BHK21 cells assessed as p... 20359898

Literature References

PubMed DOI Target Context # Activities
20359898 10.1016/j.bmc.2010.02.037 ADMET 2
20359898 10.1016/j.bmc.2010.02.037 MT4 1
32739649 10.1016/j.ejmech.2020.112556 HeLa 1
30296683 10.1016/j.ejmech.2018.09.060 Plasmodium falciparum 1
30296683 10.1016/j.ejmech.2018.09.060 Unchecked 1
27624527 10.1016/j.bmc.2016.08.069 Glycogen phosphorylase, muscle form 1
27624527 10.1016/j.bmc.2016.08.069 No relevant target 1
20359898 10.1016/j.bmc.2010.02.037 Vesicular stomatitis virus 1
20359898 10.1016/j.bmc.2010.02.037 Human immunodeficiency virus 1 1
20359898 10.1016/j.bmc.2010.02.037 Mammalian orthoreovirus 1 1
20359898 10.1016/j.bmc.2010.02.037 Human alphaherpesvirus 1 1
9986708 10.1021/jm981076x MCF7 1
20359898 10.1016/j.bmc.2010.02.037 Vero 1
20359898 10.1016/j.bmc.2010.02.037 Bovine viral diarrhea virus 1 1
20359898 10.1016/j.bmc.2010.02.037 Yellow fever virus 1
20359898 10.1016/j.bmc.2010.02.037 Coxsackievirus B2 1
20359898 10.1016/j.bmc.2010.02.037 Poliovirus 1 1
8765521 10.1021/jm9600959 MDA-MB-468 1
8765521 10.1021/jm9600959 MCF7 1
9986708 10.1021/jm981076x MDA-MB-468 1

Data from ChEMBL 36 via Core Engine