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Compound Detail

CHEMBL575650

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CN(C)CCCNc1ccc(/N=N/c2cc(F)ccc2F)cc1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL575650
Phase Preclinical
Structure Type MOL
InChI Key MFJXCORYBKCOEG-QUABFQRHSA-N
Parent Compound CHEMBL1197535
Active Moiety CHEMBL1197535
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

318.4
MW (Da)
4.74
ALogP
4
HBA
1
HBD
40.0
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H21ClF2N4
MW 354.83
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.68

Activity Summary

EC50 3 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bovine viral diarrhea virus 1
CHEMBL612571
 EC50 5.05 5.05 9000.0 1
Human alphaherpesvirus 1
CHEMBL377
 EC50 4.92 4.92 12000.0 1
Yellow fever virus
CHEMBL613731
 EC50 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bovine viral diarrhea virus 1 EC50 = 9000.0 nM 5.05 Antiviral activity against Bovine viral diarrhea virus infected in MDBK cells as... 19482481
Human alphaherpesvirus 1 EC50 = 12000.0 nM 4.92 Antiviral activity against HSV1 infected in Vero-76 cells after 3 days by plaque... 19482481
Yellow fever virus EC50 = 12000.0 nM 4.92 Antiviral activity against Yellow fever virus infected in BHK-21 cells assessed ... 19482481

Literature References

PubMed DOI Target Context # Activities
19482481 10.1016/j.bmc.2009.05.020 ADMET 2
19482481 10.1016/j.bmc.2009.05.020 Human alphaherpesvirus 1 1
19482481 10.1016/j.bmc.2009.05.020 Respiratory syncytial virus 1
19482481 10.1016/j.bmc.2009.05.020 Coxsackievirus B2 1
19482481 10.1016/j.bmc.2009.05.020 Vero 1
19482481 10.1016/j.bmc.2009.05.020 Mammalian orthoreovirus 1 1
19482481 10.1016/j.bmc.2009.05.020 Yellow fever virus 1
19482481 10.1016/j.bmc.2009.05.020 Bovine viral diarrhea virus 1 1
19482481 10.1016/j.bmc.2009.05.020 MT4 1
19482481 10.1016/j.bmc.2009.05.020 Human immunodeficiency virus 1 1
19482481 10.1016/j.bmc.2009.05.020 Vesicular stomatitis virus 1
19482481 10.1016/j.bmc.2009.05.020 Vaccinia virus 1
19482481 10.1016/j.bmc.2009.05.020 Poliovirus 1 1

Data from ChEMBL 36 via Core Engine