Compound Detail
CHEMBL4447266
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O=C(O)CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)CC1c1ccc(Br)cc1
Basic Information
| ChEMBL ID | CHEMBL4447266 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VXQKNIKPZQKQEY-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
623.3
MW (Da)
6.26
ALogP
4
HBA
2
HBD
102.8
PSA (Ų)
0.26
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate receptor ionotropic, NMDA 2D CHEMBL2591 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
| Glutamate receptor ionotropic, NMDA 2C CHEMBL4109 | IC50 | 5.27 | 5.27 | 5400.0 | 1 |
| Glutamate receptor ionotropic, NMDA 2A CHEMBL1972 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
| Glutamate receptor ionotropic, NMDA 2B CHEMBL1904 | IC50 | 4.11 | 4.11 | 78000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate receptor ionotropic, NMDA 2D | IC50 | = | 2700.0 | nM | 5.57 | Negative allosteric modulation of GluN2D receptor (unknown origin) expressed in ... | 29446949 |
| Glutamate receptor ionotropic, NMDA 2C | IC50 | = | 5400.0 | nM | 5.27 | Negative allosteric modulation of GluN2C receptor (unknown origin) expressed in ... | 29446949 |
| Glutamate receptor ionotropic, NMDA 2A | IC50 | = | 19000.0 | nM | 4.72 | Negative allosteric modulation of GluN2A receptor (unknown origin) expressed in ... | 29446949 |
| Glutamate receptor ionotropic, NMDA 2B | IC50 | = | 78000.0 | nM | 4.11 | Negative allosteric modulation of GluN2B receptor (unknown origin) expressed in ... | 29446949 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29446949 | 10.1021/acs.jmedchem.7b01640 | Glutamate receptor ionotropic, NMDA 2A | 1 |
| 29446949 | 10.1021/acs.jmedchem.7b01640 | Glutamate receptor ionotropic, NMDA 2B | 1 |
| 29446949 | 10.1021/acs.jmedchem.7b01640 | Glutamate receptor ionotropic, NMDA 2C | 1 |
| 29446949 | 10.1021/acs.jmedchem.7b01640 | Glutamate receptor ionotropic, NMDA 2D | 1 |
Data from ChEMBL 36 via Core Engine