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Compound Detail

CHEMBL3423238

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Cc1ccc(NCc2cn(-c3ccccc3)nc2-c2ccc(C(F)(F)F)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3423238
Phase Preclinical
Structure Type MOL
InChI Key HBOADHPLKTXHCT-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

407.4
MW (Da)
6.48
ALogP
3
HBA
1
HBD
29.9
PSA (Ų)
0.41
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H20F3N3
MW 407.44
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.86

Activity Summary

EC50 2 meas. best 4.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Respiratory syncytial virus
CHEMBL612679
 EC50 4.6 4.6 25000.0 1
Bovine viral diarrhea virus 1
CHEMBL612571
 EC50 4.27 4.27 54000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Respiratory syncytial virus EC50 = 25000.0 nM 4.6 Antiviral activity against RSV infected in African green monkey Vero 76 cells af... 25913116
Bovine viral diarrhea virus 1 EC50 = 54000.0 nM 4.27 Antiviral activity against BVDV infected in bovine MDBK cells assessed as protec... 25913116

Literature References

PubMed DOI Target Context # Activities
25913116 10.1016/j.bmcl.2015.04.006 ADMET 3
25913116 10.1016/j.bmcl.2015.04.006 Unchecked 2
25913116 10.1016/j.bmcl.2015.04.006 Bovine viral diarrhea virus 1 1
25913116 10.1016/j.bmcl.2015.04.006 Yellow fever virus 1
25913116 10.1016/j.bmcl.2015.04.006 Respiratory syncytial virus 1
25913116 10.1016/j.bmcl.2015.04.006 MT4 1
25913116 10.1016/j.bmcl.2015.04.006 Human immunodeficiency virus 1 1
25913116 10.1016/j.bmcl.2015.04.006 NON-PROTEIN TARGET 1
25913116 10.1016/j.bmcl.2015.04.006 Coxsackievirus B5 1
25913116 10.1016/j.bmcl.2015.04.006 Enterovirus C 1
25913116 10.1016/j.bmcl.2015.04.006 Vaccinia virus 1
25913116 10.1016/j.bmcl.2015.04.006 Human alphaherpesvirus 1 1
25913116 10.1016/j.bmcl.2015.04.006 Vesicular stomatitis virus 1

Data from ChEMBL 36 via Core Engine