Compound Detail
CHEMBL48029
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Basic Information
| ChEMBL ID | CHEMBL48029 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WPBRSJXCRWSAHJ-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
304.4
MW (Da)
4.32
ALogP
3
HBA
1
HBD
34.1
PSA (Ų)
0.71
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.03
IC50 2 meas. best 6.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate receptor ionotropic, NMDA 2B CHEMBL1904 | Ki | 7.03 | 7.03 | 93.0 | 1 |
| Glutamate receptor ionotropic, NMDA 2B CHEMBL1904 | IC50 | 6.99 | 6.99 | 102.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 5.1 | 5.1 | 7900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate receptor ionotropic, NMDA 2B | Ki | = | 93.0 | nM | 7.03 | Displacement of [3H](E)-N1-(2-methoxybenzyl)cinnamamidine from human NR2B expres... | 17249648 |
| Glutamate receptor ionotropic, NMDA 2B | IC50 | = | 102.0 | nM | 6.99 | Antagonist activity at human NR2B expressed in Ltk- cells by calcium flux assay | 17249648 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 130.0 | nM | 6.89 | Displacement of [35S]MK-499 from hERG potassium channel expressed in HEK293 cell... | 17249648 |
| Prothrombin | Ki | = | 7900.0 | nM | 5.1 | Compound was evaluated for its inhibitory activity against human thrombin | 9873418 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17249648 | 10.1021/jm060983w | Glutamate receptor ionotropic, NMDA 2B | 2 |
| 17249648 | 10.1021/jm060983w | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 9873418 | 10.1016/s0960-894x(98)00296-0 | Prothrombin | 1 |
| 9873418 | 10.1016/s0960-894x(98)00296-0 | Serine protease 1 | 1 |
| 17249648 | 10.1021/jm060983w | Glutamate receptor ionotropic, NMDA 2A | 1 |
Data from ChEMBL 36 via Core Engine