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Compound Detail

CHEMBL223973

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O=C(Nc1ccc(-c2nc3cc(C(=O)NC45CC6CC(CC(C6)C4)C5)ccc3[nH]2)cc1)c1ccc(Cl)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL223973
Phase Preclinical
Structure Type MOL
InChI Key VDGGZLBDFFGRFQ-UHFFFAOYSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

559.5
MW (Da)
7.49
ALogP
3
HBA
3
HBD
86.9
PSA (Ų)
0.24
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 C31H28Cl2N4O2
MW 559.50
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.36

Activity Summary

IC50 10 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.4 9.2 0.4 2
B-cell
CHEMBL614701
 IC50 8.7 8.7 2.0 1
San Angelo virus
CHEMBL612551
 IC50 8.22 8.22 6.0 1
Modoc virus
CHEMBL612946
 IC50 8.22 8.22 6.0 1
Murine hepatitis virus
CHEMBL613733
 IC50 8.1 8.1 8.0 1
Human alphaherpesvirus 2
CHEMBL370
 IC50 7.7 7.7 20.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.7 7.7 20.0 1
Vaccinia virus
CHEMBL613493
 IC50 7.7 7.7 20.0 1
Enterovirus
CHEMBL613749
 IC50 7.7 7.7 20.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.4 nM 9.4 Ex vivo inhibition of IgE production in spleen cells from antigen sensitized BAL... 15588078
Unchecked IC50 = 1.0 nM 9.0 Inhibition of IgE production in antigen-sensitized BALB/c mouse spleen cells 17973358
B-cell IC50 = 2.0 nM 8.7 Inhibition of IgE production in B lymphocytes from BALB/c mouse 15588078
San Angelo virus IC50 = 6.0 nM 8.22 Antiviral activity against San Angelo virus-infected Vero cells 17973358
Modoc virus IC50 = 6.0 nM 8.22 Antiviral activity against Modoc virus-infected HeLa-H1 cells 17973358
Murine hepatitis virus IC50 = 8.0 nM 8.1 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
Vaccinia virus IC50 = 20.0 nM 7.7 Antiviral activity against Vaccinia virus-infected Vero cells 17973358
NON-PROTEIN TARGET IC50 = 20.0 nM 7.7 Antiviral activity against California encephalitis virus-infected Vero cells 17973358
Enterovirus IC50 = 20.0 nM 7.7 Antiviral activity against Rhinovirus-infected HeLa-H1 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 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