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Compound Detail

CHEMBL3892073

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NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(CN3C(=O)CCC3=O)cc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3892073
Phase Preclinical
Structure Type MOL
InChI Key XSTBUOHORFUCIB-UHFFFAOYSA-N
5
Targets
13
Activities
3
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

377.4
MW (Da)
2.79
ALogP
4
HBA
1
HBD
93.4
PSA (Ų)
0.71
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 C21H16FN3O3
MW 377.38
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.08

Activity Summary

IC50 10 meas. best 8.4
EC50 2 meas. best 6.05
Ki 1 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 2
CHEMBL5137
 Ki 8.74 8.74 1.8 1
Metabotropic glutamate receptor 2
CHEMBL5137
 IC50 8.4 8.05 4.0 6
Metabotropic glutamate receptor 2
CHEMBL2851
 IC50 8.05 7.66 8.9 2
Nuclear receptor subfamily 1 group I member 2
CHEMBL3401
 EC50 6.05 6.05 900.0 1
Metabotropic glutamate receptor 6
CHEMBL4573
 IC50 5.04 5.04 9220.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.57 4.57 27000.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 99.0 % Rattus norvegicus
F 99.0 % Macaca mulatta
F 100.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metabotropic glutamate receptor 2 Ki = 1.8 nM 8.74 Binding affinity to human mGluR2 expressed in cell membrane incubated for 1 hr i... 37465306
Metabotropic glutamate receptor 2 IC50 = 4.0 nM 8.4 Negative allosteric modulation at human mGluR2 receptor stably expressed in DHFR... 37583812
Metabotropic glutamate receptor 2 IC50 = 9.0 nM 8.05 Biological Assay: The utility of the compounds in accordance with the present in... -
Metabotropic glutamate receptor 2 IC50 = 9.0 nM 8.05 Negative allosteric modulation of human mGluR2 by FLIPR assay 32173198
Metabotropic glutamate receptor 2 IC50 = 8.9 nM 8.05 Negative allosteric modulation of rat mGluR2 by FLIPR assay 32173198
Metabotropic glutamate receptor 2 IC50 = 9.0 nM 8.05 Biological Assay: The utility of the compounds in accordance with the present in... -
Metabotropic glutamate receptor 2 IC50 = 9.0 nM 8.05 Biological Assay: The utility of the compounds in accordance with the present in... -
Metabotropic glutamate receptor 2 IC50 = 20.0 nM 7.7 Negative allosteric modulation of human mGluR2 by GTPgammaS binding assay 32173198
Metabotropic glutamate receptor 2 IC50 = 54.0 nM 7.27 Negative allosteric modulation of rat mGluR2 by GTPgammaS binding assay 32173198
Nuclear receptor subfamily 1 group I member 2 EC50 = 900.0 nM 6.05 Agonist activity at PXR (unknown origin) 37583812
Metabotropic glutamate receptor 6 IC50 = 9220.0 nM 5.04 Antagonist activity at mGluR6 (unknown origin) by FLIPR assay 32173198
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 27000.0 nM 4.57 Displacement of [35S]-MK-499 from hERG expressed in HEK293 cells by automated pa... 37583812

Literature References

PubMed DOI Target Context # Activities
32173198 10.1016/j.bmcl.2020.127066 ADMET 5
32173198 10.1016/j.bmcl.2020.127066 Metabotropic glutamate receptor 2 4
37583812 10.1021/acsmedchemlett.3c00210 Nuclear receptor subfamily 1 group I member 2 2
37583812 10.1021/acsmedchemlett.3c00210 ADMET 2
37465306 10.1021/acsmedchemlett.3c00175 ADMET 2
37465306 10.1021/acsmedchemlett.3c00175 ATP-dependent translocase ABCB1 2
32173198 10.1016/j.bmcl.2020.127066 Mus musculus 2
32173198 10.1016/j.bmcl.2020.127066 Unchecked 2
32173198 10.1016/j.bmcl.2020.127066 No relevant target 2
32173198 10.1016/j.bmcl.2020.127066 Metabotropic glutamate receptor 3 2
32173198 10.1016/j.bmcl.2020.127066 Metabotropic glutamate receptor 6 1
32173198 10.1016/j.bmcl.2020.127066 Metabotropic glutamate receptor 8 1
32173198 10.1016/j.bmcl.2020.127066 Metabotropic glutamate receptor 7 1
32173198 10.1016/j.bmcl.2020.127066 Cytochrome P450 3A4 1
32173198 10.1016/j.bmcl.2020.127066 Nuclear receptor subfamily 1 group I member 2 1
32173198 10.1016/j.bmcl.2020.127066 Metabotropic glutamate receptor 4 1
37465306 10.1021/acsmedchemlett.3c00175 Metabotropic glutamate receptor 2 1
32173198 10.1016/j.bmcl.2020.127066 Metabotropic glutamate receptor 1 1
37465306 10.1021/acsmedchemlett.3c00175 No relevant target 1
37583812 10.1021/acsmedchemlett.3c00210 Metabotropic glutamate receptor 3 1

Data from ChEMBL 36 via Core Engine