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Compound Detail

CHEMBL222659

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O=C(Nc1ccccn1)c1ccc2[nH]c(-c3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL222659
Phase Preclinical
Structure Type MOL
InChI Key LUPHOOKVGNVAFT-UHFFFAOYSA-N
11
Targets
24
Activities
1
Assay Types
1
PK Parameters
17
Publications
0
Known Names

Molecular Properties

491.6
MW (Da)
6.03
ALogP
4
HBA
3
HBD
99.8
PSA (Ų)
0.32
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 C30H29N5O2
MW 491.60
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.44

Activity Summary

IC50 24 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.52 8.28 3.0 3
B-cell
CHEMBL614701
 IC50 8.1 8.1 8.0 1
Molecular identity unknown
CHEMBL612546
 IC50 7.7 7.3667 20.0 3
San Angelo virus
CHEMBL612551
 IC50 7.7 7.2 20.0 2
Murine hepatitis virus
CHEMBL613733
 IC50 7.7 7.61 20.0 2
Enterovirus
CHEMBL613749
 IC50 7.7 7.2 20.0 2
Human alphaherpesvirus 2
CHEMBL370
 IC50 7.52 7.02 30.0 2
T-cell
CHEMBL614309
 IC50 7.52 7.52 30.0 3
Vaccinia virus
CHEMBL613493
 IC50 7.4 6.96 40.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.22 6.96 60.0 2
Modoc virus
CHEMBL612946
 IC50 7.22 7.22 60.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 146.0 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3.0 nM 8.52 Ex vivo inhibition of IgE production in spleen cells from antigen sensitized BAL... 15588078
Unchecked IC50 = 4.0 nM 8.4 Inhibition of IgE production in antigen-sensitized BALB/c mouse spleen cells 17973358
B-cell IC50 = 8.0 nM 8.1 Inhibition of IgE production in B lymphocytes from BALB/c mouse 15588078
Unchecked IC50 = 12.0 nM 7.92 Inhibition of IgE production in antigen-sensitized BALB/c mouse spleen cells 17973358
Molecular identity unknown IC50 = 20.0 nM 7.7 Suppression of CD23 expression in IL4 and anti-CD3 antibody sensitized CD14-posi... 15588078
San Angelo virus IC50 = 20.0 nM 7.7 Antiviral activity against San Angelo virus-infected Vero cells 17973358
Murine hepatitis virus IC50 = 20.0 nM 7.7 Antiviral activity against mouse hepatitis virus-infected NCTC clone-1469 cells 17973358
Enterovirus IC50 = 20.0 nM 7.7 Antiviral activity against Rhinovirus-infected HeLa-H1 cells 17973358
Murine hepatitis virus IC50 = 30.0 nM 7.52 Antiviral activity against mouse hepatitis virus-infected NCTC clone-1469 cells 17973358
Human alphaherpesvirus 2 IC50 = 30.0 nM 7.52 Antiviral activity against HSV2-infected Vero cells 17973358
T-cell IC50 = 30.0 nM 7.52 Inhibition of IL13 production in conA and anti-CD3 antibody sensitized BALB/c mo... 15588078
T-cell IC50 = 30.0 nM 7.52 Inhibition of IL5 production in conA and anti-CD3 antibody sensitized BALB/c mou... 15588078
T-cell IC50 = 30.0 nM 7.52 Inhibition of IL4 production in conA and anti-CD3 antibody sensitized BALB/c mou... 15588078
Molecular identity unknown IC50 = 40.0 nM 7.4 Suppression of CD23 expression in IL4 and anti-CD3 antibody sensitized mouse spl... 15588078
Vaccinia virus IC50 = 40.0 nM 7.4 Antiviral activity against Vaccinia virus-infected Vero cells 17973358
NON-PROTEIN TARGET IC50 = 60.0 nM 7.22 Antiviral activity against California encephalitis virus-infected Vero cells 17973358
Modoc virus IC50 = 60.0 nM 7.22 Antiviral activity against Modoc virus-infected HeLa-H1 cells 17973358
Modoc virus IC50 = 60.0 nM 7.22 Antiviral activity against Modoc virus-infected HeLa-H1 cells 17973358
Molecular identity unknown IC50 = 100.0 nM 7.0 Suppression of IL4 receptor alpha expression in IL4 and anti-CD3 antibody sensit... 15588078
NON-PROTEIN TARGET IC50 = 200.0 nM 6.7 Antiviral activity against California encephalitis virus-infected Vero cells 17973358

Literature References

PubMed DOI Target Context # Activities
15588078 10.1021/jm049288j T-cell 4
17973358 10.1021/jm0704907 Unchecked 4
15588078 10.1021/jm049288j Molecular identity unknown 3
- 10.6019/CHEMBL3301361 ADMET 2
17973358 10.1021/jm0704907 Human alphaherpesvirus 2 2
17973358 10.1021/jm0704907 Vaccinia virus 2
17973358 10.1021/jm0704907 Vesicular stomatitis virus 2
17973358 10.1021/jm0704907 NON-PROTEIN TARGET 2
17973358 10.1021/jm0704907 San Angelo virus 2
17973358 10.1021/jm0704907 Simian virus 40 2
17973358 10.1021/jm0704907 Murine hepatitis virus 2
17973358 10.1021/jm0704907 Modoc virus 2
17973358 10.1021/jm0704907 Enterovirus 2
- 10.6019/CHEMBL3301361 No relevant target 1
15588078 10.1021/jm049288j Unchecked 1
15588078 10.1021/jm049288j Mus musculus 1
15588078 10.1021/jm049288j B-cell 1

Data from ChEMBL 36 via Core Engine