Compound Detail
CHEMBL199181
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Basic Information
| ChEMBL ID | CHEMBL199181 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AUXNPKGXCSBLJK-IMJSIDKUSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
202.2
MW (Da)
-0.98
ALogP
5
HBA
3
HBD
122.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.02
IC50 2 meas. best 4.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate NMDA receptor CHEMBL1907608 | Ki | 6.02 | 5.88 | 960.0 | 3 |
| Meso-diaminopimelate D-dehydrogenase CHEMBL4105811 | IC50 | 4.83 | 4.83 | 14900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate NMDA receptor | Ki | = | 960.0 | nM | 6.02 | Displacement of [3H]CGP 39653 from NMDA receptor in Sprague-Dawley rat brain syn... | 21220180 |
| Glutamate NMDA receptor | Ki | = | 960.0 | nM | 6.02 | Displacement of [3H]-CGP39653 from NMDA receptor in rat cortical membranes by sc... | 27658797 |
| Glutamate NMDA receptor | Ki | = | 2500.0 | nM | 5.6 | In vitro binding affinity for NMDA receptor using [3H]-CGP- 39653 | 16190758 |
| Meso-diaminopimelate D-dehydrogenase | IC50 | = | 14900.0 | nM | 4.83 | Inhibition of Porphyromonas gingivalis m-Ddh expressed in Escherichia coli BL21 ... | 28668193 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21220180 | 10.1016/j.ejmech.2010.12.020 | Unchecked | 2 |
| 27658797 | 10.1016/j.bmc.2016.09.029 | Unchecked | 2 |
| 28668193 | 10.1016/j.bmcl.2017.06.056 | Porphyromonas gingivalis | 2 |
| 28668193 | 10.1016/j.bmcl.2017.06.056 | Meso-diaminopimelate D-dehydrogenase | 2 |
| 16190758 | 10.1021/jm0504499 | Glutamate NMDA receptor | 1 |
| 16190758 | 10.1021/jm0504499 | Glutamate receptor ionotropic, AMPA | 1 |
| 16190758 | 10.1021/jm0504499 | Glutamate receptor ionotropic, kainate | 1 |
| 21220180 | 10.1016/j.ejmech.2010.12.020 | Glutamate NMDA receptor | 1 |
| 27658797 | 10.1016/j.bmc.2016.09.029 | Glutamate NMDA receptor | 1 |
| 28668193 | 10.1016/j.bmcl.2017.06.056 | Staphylococcus aureus | 1 |
| 28668193 | 10.1016/j.bmcl.2017.06.056 | Fusobacterium nucleatum | 1 |
Data from ChEMBL 36 via Core Engine