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Compound Detail

CHEMBL397884

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O=C(Nc1ccc(-c2nc3cc(NC(=O)C45CC6CC(CC(C6)C4)C5)ccc3[nH]2)cc1)C12CC3CC(CC(C3)C1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL397884
Phase Preclinical
Structure Type MOL
InChI Key PJZAEJPIRHSWQP-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

548.7
MW (Da)
7.54
ALogP
3
HBA
3
HBD
86.9
PSA (Ų)
0.31
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H40N4O2
MW 548.73
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness -0.86

Activity Summary

IC50 9 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.0 9.0 1.0 1
Murine hepatitis virus
CHEMBL613733
 IC50 7.92 7.92 12.0 1
Human alphaherpesvirus 2
CHEMBL370
 IC50 7.7 7.7 20.0 1
Modoc virus
CHEMBL612946
 IC50 7.7 7.7 20.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.52 7.52 30.0 1
San Angelo virus
CHEMBL612551
 IC50 7.22 7.22 60.0 1
Enterovirus
CHEMBL613749
 IC50 7.22 7.22 60.0 1
Vaccinia virus
CHEMBL613493
 IC50 6.4 6.4 400.0 1
Simian virus 40
CHEMBL613051
 IC50 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1.0 nM 9.0 Inhibition of IgE production in antigen-sensitized BALB/c mouse spleen cells 17973358
Murine hepatitis virus IC50 = 12.0 nM 7.92 Antiviral activity against mouse hepatitis virus-infected NCTC clone-1469 cells 17973358
Human alphaherpesvirus 2 IC50 = 20.0 nM 7.7 Antiviral activity against HSV2-infected Vero cells 17973358
Modoc virus IC50 = 20.0 nM 7.7 Antiviral activity against Modoc virus-infected HeLa-H1 cells 17973358
NON-PROTEIN TARGET IC50 = 30.0 nM 7.52 Antiviral activity against California encephalitis virus-infected Vero cells 17973358
San Angelo virus IC50 = 60.0 nM 7.22 Antiviral activity against San Angelo virus-infected Vero cells 17973358
Enterovirus IC50 = 60.0 nM 7.22 Antiviral activity against Rhinovirus-infected HeLa-H1 cells 17973358
Vaccinia virus IC50 = 400.0 nM 6.4 Antiviral activity against Vaccinia virus-infected Vero cells 17973358
Simian virus 40 IC50 = 1200.0 nM 5.92 Antiviral activity against SV40-infected Vero cells 17973358

Literature References

PubMed DOI Target Context # Activities
17973358 10.1021/jm0704907 Unchecked 1
17973358 10.1021/jm0704907 Human alphaherpesvirus 2 1
17973358 10.1021/jm0704907 Vaccinia virus 1
17973358 10.1021/jm0704907 Vesicular stomatitis virus 1
17973358 10.1021/jm0704907 NON-PROTEIN TARGET 1
17973358 10.1021/jm0704907 San Angelo virus 1
17973358 10.1021/jm0704907 Simian virus 40 1
17973358 10.1021/jm0704907 Murine hepatitis virus 1
17973358 10.1021/jm0704907 Modoc virus 1
17973358 10.1021/jm0704907 Enterovirus 1

Data from ChEMBL 36 via Core Engine