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Compound Detail

CHEMBL4176971

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COc1ccc(C(=O)Nc2cc(OC(F)(F)F)ccc2-n2cncn2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4176971
Phase Preclinical
Structure Type MOL
InChI Key YCDOKDADFOBKIL-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
6
PK Parameters
16
Publications
0
Known Names

Molecular Properties

408.3
MW (Da)
3.44
ALogP
7
HBA
1
HBD
87.5
PSA (Ų)
0.67
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 C18H15F3N4O4
MW 408.34
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.79

Activity Summary

IC50 8 meas. best 6.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 7
CHEMBL3777
 IC50 6.2 6.175 631.0 2
Metabotropic glutamate receptor 7
CHEMBL3879
 IC50 6.12 6.1167 758.6 6

Pharmacokinetic Data

Parameter Value Units Species
CL 64.2 mL.min-1.kg-1 Rattus norvegicus
F 18.9 % Rattus norvegicus
Fu 0.244 - Rattus norvegicus
Fu 0.178 - Mus musculus
Fu 0.034 - Rattus norvegicus
T1/2 1.73 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metabotropic glutamate receptor 7 IC50 = 630.96 nM 6.2 Negative allosteric modulation of mGlu7 (unknown origin) in cells expressing G p... 35944850
Metabotropic glutamate receptor 7 IC50 = 710.0 nM 6.15 Negative allosteric modulation of mGlu7 (unknown origin) in cells expressing G p... 35944850
Metabotropic glutamate receptor 7 IC50 = 760.0 nM 6.12 Negative allosteric modulation of rat mGlu7 expressed in HEK cells co-expressing... 29259756
Metabotropic glutamate receptor 7 IC50 = 758.58 nM 6.12 Negative allosteric modulation of rat mGlu7 expressed in HEK cells co-expressing... 29259756
Metabotropic glutamate receptor 7 IC50 = 760.0 nM 6.12 Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells harb... 30608678
Metabotropic glutamate receptor 7 IC50 = 758.58 nM 6.12 Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells harb... 30608678
Metabotropic glutamate receptor 7 IC50 = 759.0 nM 6.12 Negative allosteric modulation of rat mGlu7 in HEK cells expressing Galpha15 ass... 35944850
Metabotropic glutamate receptor 7 IC50 = 794.33 nM 6.1 Negative allosteric modulation of rat mGlu7 in HEK cells expressing Galpha15 ass... 35944850

Literature References

PubMed DOI Target Context # Activities
29259756 10.1021/acsmedchemlett.7b00429 ADMET 24
35944850 10.1016/j.bmcl.2022.128923 Metabotropic glutamate receptor 7 6
29259756 10.1021/acsmedchemlett.7b00429 Rattus norvegicus 4
29259756 10.1021/acsmedchemlett.7b00429 Metabotropic glutamate receptor 7 3
30608678 10.1021/acs.jmedchem.8b01810 Metabotropic glutamate receptor 7 3
29259756 10.1021/acsmedchemlett.7b00429 Metabotropic glutamate receptor 8 2
29259756 10.1021/acsmedchemlett.7b00429 Metabotropic glutamate receptor 6 2
29259756 10.1021/acsmedchemlett.7b00429 Metabotropic glutamate receptor 5 2
29259756 10.1021/acsmedchemlett.7b00429 Metabotropic glutamate receptor 4 2
29259756 10.1021/acsmedchemlett.7b00429 Metabotropic glutamate receptor 3 2
29259756 10.1021/acsmedchemlett.7b00429 Metabotropic glutamate receptor 2 2
29259756 10.1021/acsmedchemlett.7b00429 Metabotropic glutamate receptor 1 2
29259756 10.1021/acsmedchemlett.7b00429 Brain 1
29259756 10.1021/acsmedchemlett.7b00429 Mus musculus 1
29259756 10.1021/acsmedchemlett.7b00429 Unchecked 1
35944850 10.1016/j.bmcl.2022.128923 ADMET 1

Data from ChEMBL 36 via Core Engine