Compound Detail
CHEMBL5590455
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O=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(C6COC6)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1
Basic Information
| ChEMBL ID | CHEMBL5590455 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SFKAXUUDIGSMBK-SANMLTNESA-N |
4
Targets
4
Activities
2
Assay Types
22
PK Parameters
13
Publications
0
Known Names
Molecular Properties
586.7
MW (Da)
5.13
ALogP
8
HBA
1
HBD
98.9
PSA (Ų)
0.27
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.66
EC50 1 meas. best 10.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucagon-like peptide 1 receptor CHEMBL1784 | EC50 | 10.52 | 10.52 | 0.0 | 1 |
| Cytochrome P450 2C8 CHEMBL3721 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | IC50 | 5.06 | 5.06 | 8757.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.8 | 4.8 | 15900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 10520.0 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 34538.0 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 1670.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 3000.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 530.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 180.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 207.0 | nM | Macaca fascicularis |
| Cmax | 12657000.0 | nM | Macaca fascicularis |
| Cmax | 2.09 | ug.mL-1 | Mus musculus |
| Cmax | 0.19 | ug.mL-1 | Rattus norvegicus |
| F | 32.8 | % | Macaca fascicularis |
| F | 53.1 | % | Mus musculus |
| F | 12.8 | % | Rattus norvegicus |
| T1/2 | 2.173 | hr | Homo sapiens |
| T1/2 | 7.04 | hr | Mus musculus |
| T1/2 | 3.86 | hr | Mus musculus |
| T1/2 | 0.21 | hr | Rattus norvegicus |
| T1/2 | 0.84 | hr | Rattus norvegicus |
| Tmax | 1.39 | hr | Macaca fascicularis |
| Tmax | 1.67 | hr | Macaca fascicularis |
| Vd | 12.18 | L.kg-1 | Mus musculus |
| Vd | 1.37 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucagon-like peptide 1 receptor | EC50 | = | 0.03 | nM | 10.52 | Agonist activity at human GLP-1R expressed in HEK293 cells assessed as accumulat... | 39140772 |
| Cytochrome P450 2C8 | IC50 | = | 220.0 | nM | 6.66 | Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate pre... | 39140772 |
| 5-hydroxytryptamine receptor 2A | IC50 | = | 8757.0 | nM | 5.06 | Inhibition of 5HT2A (unknown origin) | 39140772 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 15900.0 | nM | 4.8 | Inhibition of human ERG by whole cell patch clamp method | 39140772 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39140772 | 10.1021/acs.jmedchem.4c01177 | ADMET | 32 |
| 39140772 | 10.1021/acs.jmedchem.4c01177 | Glucagon-like peptide 1 receptor | 6 |
| 39140772 | 10.1021/acs.jmedchem.4c01177 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 3 |
| 39140772 | 10.1021/acs.jmedchem.4c01177 | Cytochrome P450 3A4 | 2 |
| 39140772 | 10.1021/acs.jmedchem.4c01177 | 5-hydroxytryptamine receptor 2A | 2 |
| 39140772 | 10.1021/acs.jmedchem.4c01177 | Cytochrome P450 1A2 | 1 |
| 39140772 | 10.1021/acs.jmedchem.4c01177 | Cytochrome P450 2B6 | 1 |
| 39140772 | 10.1021/acs.jmedchem.4c01177 | Cytochrome P450 2C8 | 1 |
| 39140772 | 10.1021/acs.jmedchem.4c01177 | Cytochrome P450 2C9 | 1 |
| 39140772 | 10.1021/acs.jmedchem.4c01177 | Cytochrome P450 2C19 | 1 |
| 39140772 | 10.1021/acs.jmedchem.4c01177 | Cytochrome P450 2D6 | 1 |
| 39140772 | 10.1021/acs.jmedchem.4c01177 | Unchecked | 1 |
| 39140772 | 10.1021/acs.jmedchem.4c01177 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine