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Compound Detail

CHEMBL5081846

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Nc1c(C(=O)C2CCNCC2)cnn1-c1ccc(OC(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5081846
Phase Preclinical
Structure Type MOL
InChI Key OOUGXIZAHWLQEM-UHFFFAOYSA-N
2
Targets
7
Activities
3
Assay Types
13
PK Parameters
6
Publications
0
Known Names

Molecular Properties

354.3
MW (Da)
2.54
ALogP
6
HBA
2
HBD
82.2
PSA (Ų)
0.82
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17F3N4O2
MW 354.33
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.45

Activity Summary

EC50 4 meas. best 5.2
Kd 2 meas. best 5.85
IC50 1 meas. best 6.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Major prion protein
CHEMBL3698
 IC50 6.02 6.02 949.9 1
Serine protease inhibitor A3N
CHEMBL5169184
 Kd 5.85 5.215 1400.0 2
Serine protease inhibitor A3N
CHEMBL5169184
 EC50 5.2 4.98 6270.0 4

Pharmacokinetic Data

Parameter Value Units Species
AUC 236.53 ng.hr.mL-1 Mus musculus
AUC 203.2 ng.hr.mL-1 Mus musculus
CL 205.0 mL.min-1.kg-1 Mus musculus
CL 791.0 mL.min-1.kg-1 Mus musculus
Cmax 1549.4 nM Mus musculus
Cmax 581.38 nM Mus musculus
F 26.0 % Mus musculus
T1/2 1.633 hr Mus musculus
T1/2 1.083 hr Mus musculus
Tmax 0.08333 hr Mus musculus
Tmax 0.08333 hr Mus musculus
Vd 29.0 L.kg-1 Mus musculus
Vd 74.29 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Major prion protein IC50 = 949.9 nM 6.02 Synergistic anti-prion activity of mouse ScN2a cells infected with RML prion ass... 35771181
Serine protease inhibitor A3N Kd = 1400.0 nM 5.85 Binding affinity to C-terminal His-tagged mouse recombinant SerpinA3n expressed ... 35771181
Serine protease inhibitor A3N EC50 = 6270.0 nM 5.2 Inhibition of SerpinA3n in mouse ScN2a cells infected with 22L prion assessed as... 35771181
Serine protease inhibitor A3N EC50 = 8640.0 nM 5.06 Inhibition of SerpinA3n in mouse ScGT1 cells infected with RML prion assessed as... 35771181
Serine protease inhibitor A3N EC50 = 11200.0 nM 4.95 Inhibition of SerpinA3n in mouse ScN2a cells infected with RML prion assessed as... 35771181
Serine protease inhibitor A3N EC50 = 19300.0 nM 4.71 Inhibition of SerpinA3n in mouse ScGT1 cells infected with 22L prion assessed as... 35771181
Serine protease inhibitor A3N Kd = 26000.0 nM 4.58 Binding affinity to C-terminal His-tagged mouse recombinant SerpinA3n expressed ... 35771181

Literature References

PubMed DOI Target Context # Activities
35771181 10.1021/acs.jmedchem.2c00205 Unchecked 13
35771181 10.1021/acs.jmedchem.2c00205 Serine protease inhibitor A3N 12
35771181 10.1021/acs.jmedchem.2c00205 ADMET 11
35771181 10.1021/acs.jmedchem.2c00205 Major prion protein 3
35771181 10.1021/acs.jmedchem.2c00205 ScN2a 2
35771181 10.1021/acs.jmedchem.2c00205 N2a 1

Data from ChEMBL 36 via Core Engine