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Compound Detail

CHEMBL4068854

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O=C1C2CC3CC1CC(NCc1cc(C4CC4)on1)(C3)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4068854
Phase Preclinical
Structure Type MOL
InChI Key HPVRFXBBMLWVRC-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names

Molecular Properties

286.4
MW (Da)
2.79
ALogP
4
HBA
1
HBD
55.1
PSA (Ų)
0.92
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H22N2O2
MW 286.38
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.88

Activity Summary

EC50 1 meas. best 5.77
Kd 1 meas. best 4.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.77 5.77 1700.0 1
Unchecked
CHEMBL612545
 Kd 4.94 4.94 11500.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 56.5 mL.min-1.kg-1 Mus musculus
T1/2 1.62 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 1700.0 nM 5.77 Antiviral activity against oseltamivir/amantadine-resistant Influenza A virus (A... 29341607
Unchecked Kd = 11500.0 nM 4.94 Binding affinity to Influenza AM2 S31N mutant expressed in xenopus laevis frog o... 29341607

Literature References

PubMed DOI Target Context # Activities
29341607 10.1021/acs.jmedchem.7b01536 Unchecked 7
29341607 10.1021/acs.jmedchem.7b01536 Liver 2
29341607 10.1021/acs.jmedchem.7b01536 MDCK 1
29341607 10.1021/acs.jmedchem.7b01536 A549 1

Data from ChEMBL 36 via Core Engine