Compound Detail
CHEMBL5558589
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Cc1cc(-n2ncc(CN3C[C@@H](c4ccc5c(c4C)COC5=O)NC(C)(C)C3)n2)ncc1C#N
Basic Information
| ChEMBL ID | CHEMBL5558589 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YZNBIUBNAWQMMA-QFIPXVFZSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
457.5
MW (Da)
2.75
ALogP
9
HBA
1
HBD
109.0
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-sensitive inward rectifier potassium channel 1 CHEMBL1293292 | IC50 | 8.1 | 7.995 | 7.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-sensitive inward rectifier potassium channel 1 | IC50 | = | 7.9 | nM | 8.1 | Inhibition of human ROMK expressed in T-REX-CHO cells incubated for 3 to 8 mins ... | 38807539 |
| ATP-sensitive inward rectifier potassium channel 1 | IC50 | = | 13.0 | nM | 7.89 | Inhibition of human ROMK expressed in T-REX-CHO cells incubated for 30 mins by t... | 38807539 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38807539 | 10.1021/acs.jmedchem.4c00893 | ATP-sensitive inward rectifier potassium channel 1 | 2 |
| 38807539 | 10.1021/acs.jmedchem.4c00893 | ADMET | 2 |
| 38807539 | 10.1021/acs.jmedchem.4c00893 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine