Compound Detail
CHEMBL5431204
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N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ncc(-c5cccc(C(N)=O)c5)cn4)CC3)c2c1
Basic Information
| ChEMBL ID | CHEMBL5431204 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KPXFDWXHHHMOAM-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
16
PK Parameters
2
Publications
0
Known Names
Molecular Properties
479.6
MW (Da)
3.74
ALogP
6
HBA
2
HBD
114.9
PSA (Ų)
0.37
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 9.46 | 9.46 | 0.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 722.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2330.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 706.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 4310.0 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 381.67 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 118.5 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 834.05 | nM | Rattus norvegicus |
| Cmax | 2293.63 | nM | Canis lupus familiaris |
| Cmax | 502.51 | nM | Rattus norvegicus |
| Cmax | 1380.35 | nM | Canis lupus familiaris |
| F | 39.2 | % | Rattus norvegicus |
| F | 37.2 | % | Rattus norvegicus |
| T1/2 | 1.59 | hr | Rattus norvegicus |
| T1/2 | 4.68 | hr | Canis lupus familiaris |
| T1/2 | 1.95 | hr | Rattus norvegicus |
| T1/2 | 4.46 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 0.35 | nM | 9.46 | Inhibition of SERT receptor (unknown origin) | 36598095 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36598095 | 10.1021/acs.jmedchem.2c01339 | ADMET | 18 |
| 36598095 | 10.1021/acs.jmedchem.2c01339 | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine