Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL388039

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
N#CCCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL388039
Phase Preclinical
Structure Type MOL
InChI Key NZRPQYGGRRBSKG-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
7
PK Parameters
12
Publications
0
Known Names

Molecular Properties

372.4
MW (Da)
3.23
ALogP
7
HBA
0
HBD
81.4
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20N6O
MW 372.43
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.56

Activity Summary

EC50 3 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Respiratory syncytial virus
CHEMBL612679
 EC50 8.0 7.8467 10.0 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 600.0 ng.hr.mL-1 Mus musculus
AUC 973.33 ng.hr.mL-1 Rattus norvegicus
AUC 755.0 ng.hr.mL-1 Canis lupus familiaris
AUC 270.0 ng.hr.mL-1 Macaca fascicularis
T1/2 0.65 hr Homo sapiens
T1/2 0.75 hr Homo sapiens
T1/2 0.65 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Respiratory syncytial virus EC50 = 10.0 nM 8.0 Antiviral activity against RSV Long in HEp2 cells assessed as reduction of virus... 17169560
Respiratory syncytial virus EC50 = 10.0 nM 8.0 Antiviral activity against respiratory syncytial virus 21413808
Respiratory syncytial virus EC50 = 29.0 nM 7.54 Antiviral activity against RSV Long in HEp2 cells assessed as reduction of virus... 17169560

Literature References

PubMed DOI Target Context # Activities
17169560 10.1016/j.bmcl.2006.11.063 Respiratory syncytial virus 4
17169560 10.1016/j.bmcl.2006.11.063 ADMET 4
17169560 10.1016/j.bmcl.2006.11.063 Liver microsomes 2
17169560 10.1016/j.bmcl.2006.11.063 Caco-2 2
17169560 10.1016/j.bmcl.2006.11.063 Mus musculus 1
17169560 10.1016/j.bmcl.2006.11.063 Rattus norvegicus 1
17169560 10.1016/j.bmcl.2006.11.063 Canis familiaris 1
17169560 10.1016/j.bmcl.2006.11.063 Cynomolgus monkey 1
17169560 10.1016/j.bmcl.2006.11.063 No relevant target 1
21413808 10.1021/jm1013693 Respiratory syncytial virus 1
21413808 10.1021/jm1013693 Liver microsomes 1
21413808 10.1021/jm1013693 Caco-2 1

Data from ChEMBL 36 via Core Engine