Compound Detail
CHEMBL349136
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C[C@@H](C(=O)O)c1cc(CN)ccc1NC(=O)C[C@@H]1CCc2cc(Cl)cc3[nH]c(C(=O)O)c1c23
Basic Information
| ChEMBL ID | CHEMBL349136 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ICLHOKJNSAGBSD-RISCZKNCSA-N |
1
Targets
3
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
469.9
MW (Da)
4.22
ALogP
4
HBA
5
HBD
145.5
PSA (Ų)
0.35
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.0
IC50 1 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate receptor ionotropic, NMDA 1 CHEMBL330 | Ki | 9.0 | 8.48 | 1.0 | 2 |
| Glutamate receptor ionotropic, NMDA 1 CHEMBL330 | IC50 | 8.57 | 8.57 | 2.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 10.0 | ug min g-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate receptor ionotropic, NMDA 1 | Ki | = | 1.0 | nM | 9.0 | Binding affinity for glycine site of N-methyl-D-aspartate glutamate receptor det... | 12593650 |
| Glutamate receptor ionotropic, NMDA 1 | IC50 | = | 2.7 | nM | 8.57 | Affinity for glycine site of N-methyl-D-aspartate glutamate receptor determined ... | 12593650 |
| Glutamate receptor ionotropic, NMDA 1 | Ki | = | 11.0 | nM | 7.96 | Binding affinity for glycine site of N-methyl-D-aspartate glutamate receptor det... | 12593650 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12593650 | 10.1021/jm020239l | Glutamate receptor ionotropic, NMDA 1 | 3 |
| 12593650 | 10.1021/jm020239l | Mus musculus | 2 |
| 12593650 | 10.1021/jm020239l | Rattus norvegicus | 2 |
| 12593650 | 10.1021/jm020239l | Unchecked | 1 |
| 12593650 | 10.1021/jm020239l | Glutamate receptor ionotropic, AMPA | 1 |
| 12593650 | 10.1021/jm020239l | Glutamate receptor ionotropic, kainate | 1 |
Data from ChEMBL 36 via Core Engine