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Compound Detail

CHEMBL1940474

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O=c1[nH]c2cc3cccnc3c(Cl)c2nc1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1940474
Phase Preclinical
Structure Type MOL
InChI Key FNVGGIYEZKFLGK-UHFFFAOYSA-N
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

307.7
MW (Da)
3.79
ALogP
3
HBA
1
HBD
58.6
PSA (Ų)
0.54
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 C17H10ClN3O
MW 307.74
Aromatic Rings 4
Heavy Atoms 22
NP-Likeness -0.72

Activity Summary

EC50 3 meas. best 5.3
IC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.0 6.0 1000.0 1
Bovine viral diarrhea virus 1
CHEMBL612571
 EC50 5.3 5.3 5000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 4.96 4.96 11000.0 1
Human orthopneumovirus
CHEMBL613127
 EC50 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1000.0 nM 6.0 Inhibition of Bovine viral diarrhea virus 1-NADL recombinant NS5B Cdelta 21 RNA ... 22047799
Bovine viral diarrhea virus 1 EC50 = 5000.0 nM 5.3 Antiviral activity against BVDV NADL ATCC VR-534 infected in MDBK cells assessed... 26479028
NON-PROTEIN TARGET EC50 = 11000.0 nM 4.96 Antiviral activity against Bovine viral diarrhea virus 1-NADL infected in MDBK c... 22047799
Human orthopneumovirus EC50 = 12000.0 nM 4.92 Antiviral activity against Human respiratory syncytial virus A2 infected in afri... 22047799

Literature References

PubMed DOI Target Context # Activities
26479028 10.1016/j.ejmech.2015.10.002 ADMET 4
22047799 10.1016/j.bmc.2011.10.009 ADMET 3
22047799 10.1016/j.bmc.2011.10.009 Unchecked 2
22047799 10.1016/j.bmc.2011.10.009 NON-PROTEIN TARGET 2
26479028 10.1016/j.ejmech.2015.10.002 Unchecked 2
22047799 10.1016/j.bmc.2011.10.009 Human orthopneumovirus 1
22047799 10.1016/j.bmc.2011.10.009 SK-MES-1 1
22047799 10.1016/j.bmc.2011.10.009 MCF7 1
22047799 10.1016/j.bmc.2011.10.009 CCRF-SB 1
22047799 10.1016/j.bmc.2011.10.009 WIL2-NS 1
22047799 10.1016/j.bmc.2011.10.009 CCRF-CEM 1
22047799 10.1016/j.bmc.2011.10.009 Human alphaherpesvirus 1 1
22047799 10.1016/j.bmc.2011.10.009 Vesicular stomatitis Indiana virus 1
22047799 10.1016/j.bmc.2011.10.009 MT4 1
26479028 10.1016/j.ejmech.2015.10.002 Hepatitis C virus 1
22047799 10.1016/j.bmc.2011.10.009 Coxsackievirus B5 1
22047799 10.1016/j.bmc.2011.10.009 Vero 1
22047799 10.1016/j.bmc.2011.10.009 Reovirus sp. 1
22047799 10.1016/j.bmc.2011.10.009 Yellow fever virus 1
22047799 10.1016/j.bmc.2011.10.009 BHK-21 1

Data from ChEMBL 36 via Core Engine