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Compound Detail

CHEMBL375891

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O=C(NC1CCCCC1)c1ccc2[nH]c(-c3ccc(NC(=O)C4CCCCC4)cc3)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL375891
Phase Preclinical
Structure Type MOL
InChI Key XHYOVBJBMRTOAX-UHFFFAOYSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

444.6
MW (Da)
5.81
ALogP
3
HBA
3
HBD
86.9
PSA (Ų)
0.46
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 C27H32N4O2
MW 444.58
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.49

Activity Summary

IC50 9 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.3 7.73 5.0 2
B-cell
CHEMBL614701
 IC50 8.1 8.1 8.0 1
Murine hepatitis virus
CHEMBL613733
 IC50 7.7 7.7 20.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.46 7.46 35.0 1
San Angelo virus
CHEMBL612551
 IC50 6.89 6.89 130.0 1
Enterovirus
CHEMBL613749
 IC50 6.22 6.22 600.0 1
Human alphaherpesvirus 2
CHEMBL370
 IC50 5.7 5.7 2000.0 1
Vaccinia virus
CHEMBL613493
 IC50 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 5.0 nM 8.3 Ex vivo inhibition of IgE production in spleen cells from antigen sensitized BAL... 15588078
B-cell IC50 = 8.0 nM 8.1 Inhibition of IgE production in B lymphocytes from BALB/c mouse 15588078
Murine hepatitis virus IC50 = 20.0 nM 7.7 Antiviral activity against mouse hepatitis virus-infected NCTC clone-1469 cells 17973358
NON-PROTEIN TARGET IC50 = 35.0 nM 7.46 Antiviral activity against California encephalitis virus-infected Vero cells 17973358
Unchecked IC50 = 70.0 nM 7.16 Inhibition of IgE production in antigen-sensitized BALB/c mouse spleen cells 17973358
San Angelo virus IC50 = 130.0 nM 6.89 Antiviral activity against San Angelo virus-infected Vero cells 17973358
Enterovirus IC50 = 600.0 nM 6.22 Antiviral activity against Rhinovirus-infected HeLa-H1 cells 17973358
Human alphaherpesvirus 2 IC50 = 2000.0 nM 5.7 Antiviral activity against HSV2-infected Vero cells 17973358
Vaccinia virus IC50 = 2000.0 nM 5.7 Antiviral activity against Vaccinia virus-infected Vero cells 17973358

Literature References

PubMed DOI Target Context # Activities
15588078 10.1021/jm049288j Unchecked 1
15588078 10.1021/jm049288j B-cell 1
15588078 10.1021/jm049288j Mus musculus 1
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 Murine hepatitis virus 1
17973358 10.1021/jm0704907 NON-PROTEIN TARGET 1
17973358 10.1021/jm0704907 San Angelo virus 1
17973358 10.1021/jm0704907 Modoc virus 1
17973358 10.1021/jm0704907 Enterovirus 1
17973358 10.1021/jm0704907 Simian virus 40 1

Data from ChEMBL 36 via Core Engine