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Compound Detail

CHEMBL482097

DOMORIC ACID
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C/C(=C\C=C\[C@@H](C)C(=O)O)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL482097
Name DOMORIC ACID
Phase Preclinical
Structure Type MOL
InChI Key VZFRNCSOCOPNDB-JIUSADRUSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

311.3
MW (Da)
0.97
ALogP
4
HBA
4
HBD
123.9
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H21NO6
MW 311.33
Aromatic Rings 0
Heavy Atoms 22
NP-Likeness 2.15

Activity Summary

Ki 7 meas. best 8.97
IC50 2 meas. best 6.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor ionotropic, kainate 1
CHEMBL2919
 Ki 8.97 8.965 1.1 2
Glutamate receptor ionotropic, kainate 3
CHEMBL3744
 Ki 8.42 8.42 3.8 2
Glutamate receptor ionotropic, kainate 2
CHEMBL3607
 Ki 8.24 8.23 5.8 2
Glutamate receptor ionotropic, kainate 4
CHEMBL3044
 Ki 7.4 7.4 40.0 1
Unchecked
CHEMBL612545
 IC50 6.03 6.03 940.0 1
Glutamate receptor 4
CHEMBL3505
 IC50 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor ionotropic, kainate 1 Ki = 1.072 nM 8.97 Displacement of [3H]SYM2081 from rat recombinant iGluR5 18578478
Glutamate receptor ionotropic, kainate 1 Ki = 1.11 nM 8.96 Displacement of [3H]SYM2081 from rat recombinant iGluR5 18578478
Glutamate receptor ionotropic, kainate 3 Ki = 3.84 nM 8.42 Displacement of [3H]SYM2081 from rat recombinant iGluR7 18578478
Glutamate receptor ionotropic, kainate 3 Ki = 3.802 nM 8.42 Displacement of [3H]SYM2081 from rat recombinant iGluR7 18578478
Glutamate receptor ionotropic, kainate 2 Ki = 5.754 nM 8.24 Displacement of [3H]SYM2081 from rat recombinant iGluR6 18578478
Glutamate receptor ionotropic, kainate 2 Ki = 6.04 nM 8.22 Displacement of [3H]SYM2081 from rat recombinant iGluR6 18578478
Glutamate receptor ionotropic, kainate 4 Ki = 40.0 nM 7.4 Binding affinity to rat cloned KA1 receptor 18578478
Unchecked IC50 = 940.0 nM 6.03 Displacement of [3H]-Kainic acid from KA in rat brain membrane preincubated for ... 39133077
Glutamate receptor 4 IC50 = 12000.0 nM 4.92 Displacement of [3H]-AMPA from AMPA in rat brain membrane preincubated for 15 mi... 39133077

Literature References

PubMed DOI Target Context # Activities
18578478 10.1021/jm800092x Glutamate receptor ionotropic, kainate 1 2
18578478 10.1021/jm800092x Glutamate receptor ionotropic, kainate 2 2
18578478 10.1021/jm800092x Glutamate receptor ionotropic, kainate 3 2
18578478 10.1021/jm800092x Glutamate receptor ionotropic, kainate 4 1
39133077 10.1021/acs.jmedchem.4c01311 Glutamate receptor 4 1
39133077 10.1021/acs.jmedchem.4c01311 Unchecked 1

Data from ChEMBL 36 via Core Engine