Compound Detail
CHEMBL5092058
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Basic Information
| ChEMBL ID | CHEMBL5092058 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BEBDKSYNJJVZSO-SECBINFHSA-N |
5
Targets
9
Activities
3
Assay Types
7
PK Parameters
20
Publications
0
Known Names
Molecular Properties
380.8
MW (Da)
3.11
ALogP
7
HBA
0
HBD
80.9
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 6.47
EC50 2 meas. best 6.29
IC50 1 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 6.47 | 6.47 | 336.1 | 4 |
| Glutamate NMDA receptor; GRIN1/GRIN2A CHEMBL1907604 | EC50 | 6.29 | 6.29 | 510.0 | 1 |
| Glutamate receptor ionotropic, NMDA 2A CHEMBL1972 | EC50 | 6.29 | 6.29 | 510.0 | 1 |
| cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A CHEMBL241 | IC50 | 5.1 | 5.1 | 7900.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 5.02 | 5.02 | 9530.2 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 9143.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 33.0 | mL.min-1.g-1 | Homo sapiens |
| CL | -3.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 3.917 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 5010.64 | nM | Rattus norvegicus |
| F | 21.4 | % | Rattus norvegicus |
| MRT | 3.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 336.05 | nM | 6.47 | GPCRScan assay: inhibition of GABA/PBR | - |
| Unchecked | Ki | = | 338.84 | nM | 6.47 | GPCRScan assay: inhibition of GABA/PBR | - |
| Unchecked | Ki | = | 336.05 | nM | 6.47 | GPCRScan assay: inhibition of GABA/PBR | - |
| Unchecked | Ki | = | 338.84 | nM | 6.47 | GPCRScan assay: inhibition of GABA/PBR | - |
| Glutamate receptor ionotropic, NMDA 2A | EC50 | = | 510.0 | nM | 6.29 | GluN2A-containing NMDA receptor (Ca2+ influx) assay (EC50) | - |
| Glutamate NMDA receptor; GRIN1/GRIN2A | EC50 | = | 510.0 | nM | 6.29 | Positive allosteric modulator activity at GluN1a/GluN2A (unknown origin) express... | 35051811 |
| cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A | IC50 | = | 7900.0 | nM | 5.1 | PDE3A Eurofins SafetyScreen (Other) | - |
| Sodium-dependent dopamine transporter | Ki | = | 9530.16 | nM | 5.02 | GPCRScan assay: inhibition of DAT | - |
| Sodium-dependent dopamine transporter | Ki | = | 9549.93 | nM | 5.02 | GPCRScan assay: inhibition of DAT | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35051811 | 10.1016/j.bmc.2021.116576 | ADMET | 17 |
| - | 10.6019/CHEMBL5303304 | Fibroblast | 6 |
| - | 10.6019/CHEMBL5303304 | HEK-293T | 6 |
| - | 10.6019/CHEMBL5058641 | Unchecked | 6 |
| - | 10.6019/CHEMBL5058641 | 5-hydroxytryptamine receptor 1D | 5 |
| 35051811 | 10.1016/j.bmc.2021.116576 | Unchecked | 5 |
| - | 10.6019/CHEMBL5058641 | Sodium-dependent dopamine transporter | 4 |
| - | 10.6019/CHEMBL5303304 | U2OS | 4 |
| - | 10.6019/CHEMBL5058641 | Mu-type opioid receptor | 3 |
| - | 10.6019/CHEMBL5058641 | Kappa-type opioid receptor | 3 |
| - | 10.6019/CHEMBL5058641 | 5-hydroxytryptamine receptor 2A | 3 |
| - | 10.6019/CHEMBL5058641 | Alpha-2A adrenergic receptor | 3 |
| - | 10.6019/CHEMBL5058641 | Muscarinic acetylcholine receptor M1 | 3 |
| - | 10.6019/CHEMBL5058641 | 5-hydroxytryptamine receptor 2B | 3 |
| - | 10.6019/CHEMBL5058641 | Beta-1 adrenergic receptor | 3 |
| - | 10.6019/CHEMBL5058641 | Muscarinic acetylcholine receptor M3 | 3 |
| - | 10.6019/CHEMBL5058641 | D(2) dopamine receptor | 3 |
| - | 10.6019/CHEMBL5058641 | Histamine H1 receptor | 3 |
| - | 10.6019/CHEMBL5058641 | Alpha-1A adrenergic receptor | 3 |
| - | 10.6019/CHEMBL5058641 | D(1A) dopamine receptor | 3 |
Data from ChEMBL 36 via Core Engine