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Compound Detail

CHEMBL541754

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O=C(Nc1cccc(OC(F)F)c1)c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL541754
Phase Preclinical
Structure Type MOL
InChI Key DVMQKRGCWAAYQR-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
11
PK Parameters
17
Publications
0
Known Names

Molecular Properties

264.2
MW (Da)
2.94
ALogP
3
HBA
1
HBD
51.2
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 C13H10F2N2O2
MW 264.23
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -2.48

Activity Summary

EC50 4 meas. best 7.1
IC50 4 meas. best 8.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 4
CHEMBL2736
 IC50 8.34 8.34 4.6 2
Metabotropic glutamate receptor 4
CHEMBL2787
 IC50 8.0 8.0 9.9 2
Metabotropic glutamate receptor 4
CHEMBL2787
 EC50 7.1 7.1 80.0 2
Metabotropic glutamate receptor 4
CHEMBL2736
 EC50 6.47 6.47 340.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 976.0 ng.hr.mL-1 Rattus norvegicus
AUC 99.0 ng.hr.mL-1 Rattus norvegicus
Cmax 6354.31 nM Rattus norvegicus
Cmax 711.5 nM Rattus norvegicus
Fu 0.058 - Rattus norvegicus
Fu 0.04 - Homo sapiens
T1/2 0.39 hr Rattus norvegicus
T1/2 0.26 hr Rattus norvegicus
T1/2 0.08667 hr Rattus norvegicus
Tmax 0.5 hr Rattus norvegicus
Tmax 0.5 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metabotropic glutamate receptor 4 IC50 = 4.6 nM 8.34 Displacement of [3H]N-(4-chloro-3-methoxyphenyl)picolinamide from human mGlu4 re... 26231155
Metabotropic glutamate receptor 4 IC50 = 4.571 nM 8.34 Displacement of [3H]N-(4-chloro-3-methoxyphenyl)picolinamide from human mGlu4 re... 26231155
Metabotropic glutamate receptor 4 IC50 = 9.9 nM 8.0 Displacement of [3H]ML128 from rat mGlu4 receptor expressed in CHO cells after 3... 25330258
Metabotropic glutamate receptor 4 IC50 = 10.0 nM 8.0 Displacement of [3H]ML128 from rat mGlu4 receptor expressed in CHO cells after 3... 25330258
Metabotropic glutamate receptor 4 EC50 = 80.0 nM 7.1 Activity at rat mGluR4 receptor expressed in HEK293 cells assessed as effect on ... 19469556
Metabotropic glutamate receptor 4 EC50 = 80.0 nM 7.1 Positive allosteric modulator activity at rat mGlu4 receptor 26231155
Metabotropic glutamate receptor 4 EC50 = 340.0 nM 6.47 Activity at human mGluR4 receptor expressed in CHO cells assessed as effect on c... 19469556
Metabotropic glutamate receptor 4 EC50 = 340.0 nM 6.47 Positive allosteric modulator activity at human mGlu4 receptor 26231155

Literature References

PubMed DOI Target Context # Activities
19469556 10.1021/jm9005065 Plasma 6
19469556 10.1021/jm9005065 Metabotropic glutamate receptor 4 6
26231155 10.1016/j.bmcl.2015.07.031 Metabotropic glutamate receptor 4 4
19469556 10.1021/jm9005065 Brain 4
25330258 10.1021/jm501245b Metabotropic glutamate receptor 4 3
19469556 10.1021/jm9005065 Unchecked 2
19469556 10.1021/jm9005065 Liver microsomes 2
19469556 10.1021/jm9005065 Rattus norvegicus 1
26231155 10.1016/j.bmcl.2015.07.031 ADMET 1
26231155 10.1016/j.bmcl.2015.07.031 Liver microsome 1
19469556 10.1021/jm9005065 ADMET 1
19469556 10.1021/jm9005065 Metabotropic glutamate receptor 1 1
19469556 10.1021/jm9005065 Metabotropic glutamate receptor 2 1
19469556 10.1021/jm9005065 Metabotropic glutamate receptor 3 1
19469556 10.1021/jm9005065 Metabotropic glutamate receptor 8 1
19469556 10.1021/jm9005065 Metabotropic glutamate receptor 7 1
19469556 10.1021/jm9005065 Metabotropic glutamate receptor 5 1

Data from ChEMBL 36 via Core Engine