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Compound Detail

CHEMBL239543

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O=C(Nc1ccc(-c2nc3cc(NC(=O)C45CC6CC(C4)C(O)C(C6)C5)ncc3[nH]2)cc1)C12CC3CC(CC(C3)C1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL239543
Phase Preclinical
Structure Type MOL
InChI Key IPZLUQGXMJYPAO-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

565.7
MW (Da)
5.91
ALogP
5
HBA
4
HBD
120.0
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 C34H39N5O3
MW 565.72
Aromatic Rings 3
Heavy Atoms 42
NP-Likeness -0.67

Activity Summary

IC50 9 meas. best 9.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.82 9.82 0.1 1
Modoc virus
CHEMBL612946
 IC50 7.7 7.7 20.0 1
Enterovirus
CHEMBL613749
 IC50 7.7 7.7 20.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.22 7.22 60.0 1
San Angelo virus
CHEMBL612551
 IC50 7.22 7.22 60.0 1
Human alphaherpesvirus 2
CHEMBL370
 IC50 7.05 7.05 90.0 1
Murine hepatitis virus
CHEMBL613733
 IC50 6.7 6.7 200.0 1
Vaccinia virus
CHEMBL613493
 IC50 6.4 6.4 400.0 1
Simian virus 40
CHEMBL613051
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.15 nM 9.82 Inhibition of IgE production in antigen-sensitized BALB/c mouse spleen cells 17973358
Modoc virus IC50 = 20.0 nM 7.7 Antiviral activity against Modoc virus-infected HeLa-H1 cells 17973358
Enterovirus IC50 = 20.0 nM 7.7 Antiviral activity against Rhinovirus-infected HeLa-H1 cells 17973358
NON-PROTEIN TARGET IC50 = 60.0 nM 7.22 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
Human alphaherpesvirus 2 IC50 = 90.0 nM 7.05 Antiviral activity against HSV2-infected Vero cells 17973358
Murine hepatitis virus IC50 = 200.0 nM 6.7 Antiviral activity against mouse hepatitis virus-infected NCTC clone-1469 cells 17973358
Vaccinia virus IC50 = 400.0 nM 6.4 Antiviral activity against Vaccinia virus-infected Vero cells 17973358
Simian virus 40 IC50 = 1000.0 nM 6.0 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 NON-PROTEIN TARGET 1
17973358 10.1021/jm0704907 Vaccinia virus 1
17973358 10.1021/jm0704907 Vesicular stomatitis virus 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