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Compound Detail

CHEMBL4067875

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O/N=c1\cc(-c2cc3cccn3cn2)oc2ccc(OCCN3CCOCC3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4067875
Phase Preclinical
Structure Type MOL
InChI Key FOTXLRCLGYIXPQ-LYBHJNIJSA-N
2
Targets
3
Activities
1
Assay Types
25
PK Parameters
20
Publications
0
Known Names

Molecular Properties

406.4
MW (Da)
2.75
ALogP
8
HBA
1
HBD
84.7
PSA (Ų)
0.41
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N4O4
MW 406.44
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.09

Activity Summary

EC50 3 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 4
CHEMBL2787
 EC50 7.57 7.57 27.0 1
Metabotropic glutamate receptor 4
CHEMBL2736
 EC50 7.34 7.25 46.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 166.0 ng.hr.mL-1 Rattus norvegicus
AUC 269.0 ng.hr.mL-1 Mus musculus
AUC 2245.0 ng.hr.mL-1 Rattus norvegicus
AUC 11349.0 ng.hr.mL-1 Rattus norvegicus
AUC 903.0 ng.hr.mL-1 Rattus norvegicus
CL 113.0 mL.min-1.kg-1 Rattus norvegicus
CL 123.0 mL.min-1.kg-1 Mus musculus
Cmax 1852.67 nM Mus musculus
Cmax 3685.66 nM Rattus norvegicus
Cmax 22940.66 nM Rattus norvegicus
Cmax 332.15 nM Rattus norvegicus
Cmax 563.43 nM Mus musculus
Cmax 1092.41 nM Rattus norvegicus
F 54.0 % Rattus norvegicus
T1/2 0.7333 hr Rattus norvegicus
T1/2 0.2 hr Mus musculus
T1/2 4.0 hr Rattus norvegicus
T1/2 4.5 hr Rattus norvegicus
T1/2 7.3 hr Rattus norvegicus
Tmax 0.25 hr Rattus norvegicus
Tmax 0.25 hr Rattus norvegicus
Tmax 0.3333 hr Rattus norvegicus
Tmax 0.5 hr Mus musculus
Vd 6.5 L.kg-1 Rattus norvegicus
Vd 6.0 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metabotropic glutamate receptor 4 EC50 = 27.0 nM 7.57 Positive allosteric modulation of rat mGlu4 receptor expressed in HEK293 cells c... 28902994
Metabotropic glutamate receptor 4 EC50 = 46.0 nM 7.34 Positive allosteric modulation of recombinant human mGlu4 receptor expressed in ... 28902994
Metabotropic glutamate receptor 4 EC50 = 70.0 nM 7.16 Positive allosteric modulation of recombinant human mGlu4 receptor expressed in ... 28902994

Literature References

PubMed DOI Target Context # Activities
28902994 10.1021/acs.jmedchem.7b00991 Rattus norvegicus 26
28902994 10.1021/acs.jmedchem.7b00991 Brain 15
28902994 10.1021/acs.jmedchem.7b00991 Unchecked 12
28902994 10.1021/acs.jmedchem.7b00991 Mus musculus 9
28902994 10.1021/acs.jmedchem.7b00991 Metabotropic glutamate receptor 4 7
28902994 10.1021/acs.jmedchem.7b00991 ADMET 7
28902994 10.1021/acs.jmedchem.7b00991 Plasma 6
28902994 10.1021/acs.jmedchem.7b00991 Adenosine receptor A2a 3
28902994 10.1021/acs.jmedchem.7b00991 D(2) dopamine receptor 3
28902994 10.1021/acs.jmedchem.7b00991 D(1A) dopamine receptor 3
28902994 10.1021/acs.jmedchem.7b00991 Metabotropic glutamate receptor 1 2
28902994 10.1021/acs.jmedchem.7b00991 Metabotropic glutamate receptor 7 2
28902994 10.1021/acs.jmedchem.7b00991 Metabotropic glutamate receptor 3 2
28902994 10.1021/acs.jmedchem.7b00991 Metabotropic glutamate receptor 2 2
28902994 10.1021/acs.jmedchem.7b00991 Metabotropic glutamate receptor 5 2
28902994 10.1021/acs.jmedchem.7b00991 Metabotropic glutamate receptor 8 1
28902994 10.1021/acs.jmedchem.7b00991 Amine oxidase [flavin-containing] A 1
28902994 10.1021/acs.jmedchem.7b00991 Amine oxidase [flavin-containing] B 1
28902994 10.1021/acs.jmedchem.7b00991 Receptor-type tyrosine-protein kinase FLT3 1
28902994 10.1021/acs.jmedchem.7b00991 Glycogen synthase kinase-3 beta 1

Data from ChEMBL 36 via Core Engine