Compound Detail
CHEMBL5286642
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CC(C)n1nc(-c2nnc(C3CCN(CCc4ccccc4)CC3)o2)c2ccccc21.O=C(O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL5286642 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | STENMHAOBIBZMX-UHFFFAOYSA-N |
| Parent Compound | CHEMBL5315420 |
| Active Moiety | CHEMBL5315420 |
3
Targets
3
Activities
2
Assay Types
5
PK Parameters
4
Publications
0
Known Names
Molecular Properties
415.5
MW (Da)
5.09
ALogP
6
HBA
0
HBD
60.0
PSA (Ų)
0.44
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.95
EC50 1 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 CHEMBL1875 | EC50 | 7.62 | 7.62 | 24.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.95 | 4.95 | 11200.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.86 | 4.86 | 13900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 520.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 28.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 363.38 | nM | Rattus norvegicus |
| F | 17.0 | % | Rattus norvegicus |
| T1/2 | 4.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 | EC50 | = | 24.0 | nM | 7.62 | Partial agonist activity at human 5HT4E receptor expressed in CHO cells assessed... | 34251799 |
| Cytochrome P450 3A4 | IC50 | = | 11200.0 | nM | 4.95 | Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incu... | 34251799 |
| Cytochrome P450 2D6 | IC50 | = | 13900.0 | nM | 4.86 | Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substra... | 34251799 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34251799 | 10.1021/acs.jmedchem.1c00703 | ADMET | 9 |
| 34251799 | 10.1021/acs.jmedchem.1c00703 | 5-hydroxytryptamine receptor 4 | 2 |
| 34251799 | 10.1021/acs.jmedchem.1c00703 | Cytochrome P450 3A4 | 2 |
| 34251799 | 10.1021/acs.jmedchem.1c00703 | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine