Compound Detail
CHEMBL5563848
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Cc1cc(-n2ncc(CN3C[C@@H](c4ccc5c(c4C)COC5=O)N[C@@H](C)C3)n2)ncc1C#N
Basic Information
| ChEMBL ID | CHEMBL5563848 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NRCYDDLRPFXMNA-NYHFZMIOSA-N |
6
Targets
8
Activities
1
Assay Types
24
PK Parameters
20
Publications
0
Known Names
Molecular Properties
443.5
MW (Da)
2.36
ALogP
9
HBA
1
HBD
109.0
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 8.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-sensitive inward rectifier potassium channel 1 CHEMBL1293292 | IC50 | 8.17 | 7.9867 | 6.8 | 3 |
| POU domain, class 2, transcription factor 1 CHEMBL3509601 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Multidrug and toxin extrusion protein 1 CHEMBL1743126 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
| POU domain, class 2, transcription factor 2 CHEMBL3509582 | IC50 | 5.28 | 5.28 | 5300.0 | 1 |
| Bile salt export pump CHEMBL6020 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 14.0 | uM.hr | Mus musculus |
| AUC | 18.0 | uM.hr | Rattus norvegicus |
| AUC | 5.7 | uM.hr | Canis lupus familiaris |
| AUC | 5.5 | uM.hr | Macaca fascicularis |
| Cmax | 2800.0 | nM | Mus musculus |
| Cmax | 3800.0 | nM | Rattus norvegicus |
| Cmax | 1900.0 | nM | Canis lupus familiaris |
| Cmax | 1000.0 | nM | Macaca fascicularis |
| F | 83.0 | % | Mus musculus |
| F | 76.0 | % | Rattus norvegicus |
| F | 48.0 | % | Canis lupus familiaris |
| F | 69.0 | % | Macaca fascicularis |
| MRT | 4.0 | hr | Mus musculus |
| MRT | 5.8 | hr | Rattus norvegicus |
| MRT | 1.7 | hr | Canis lupus familiaris |
| MRT | 3.6 | hr | Macaca fascicularis |
| T1/2 | 2.8 | hr | Mus musculus |
| T1/2 | 4.8 | hr | Rattus norvegicus |
| T1/2 | 3.3 | hr | Canis lupus familiaris |
| T1/2 | 4.2 | hr | Macaca fascicularis |
| Tmax | 0.25 | hr | Mus musculus |
| Tmax | 0.8 | hr | Rattus norvegicus |
| Tmax | 0.8 | hr | Canis lupus familiaris |
| Tmax | 2.0 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine