Compound Detail
CHEMBL403553
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Basic Information
| ChEMBL ID | CHEMBL403553 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HAKJUVBTRWXTRU-QGZVFWFLSA-N |
2
Targets
2
Activities
1
Assay Types
5
PK Parameters
11
Publications
0
Known Names
Molecular Properties
442.5
MW (Da)
1.84
ALogP
9
HBA
1
HBD
107.8
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | IC50 | 5.92 | 5.92 | 1190.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 56.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 15.0 | % | Rattus norvegicus |
| MRT | 8.8 | hr | Rattus norvegicus |
| T1/2 | 1.5 | hr | Homo sapiens |
| T1/2 | 1.5 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of DPP4 in human Caco-2 cells after 1 hr | 18485703 |
| Muscarinic acetylcholine receptor M1 | IC50 | = | 1190.0 | nM | 5.92 | Displacement of [N-methyl-3H]scopolamine from human recombinant muscarinic recep... | 18485703 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18485703 | 10.1016/j.bmcl.2008.04.075 | Rattus norvegicus | 6 |
| 18485703 | 10.1016/j.bmcl.2008.04.075 | Dipeptidyl peptidase 4 | 1 |
| 18485703 | 10.1016/j.bmcl.2008.04.075 | Muscarinic acetylcholine receptor M1 | 1 |
| 18485703 | 10.1016/j.bmcl.2008.04.075 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 18485703 | 10.1016/j.bmcl.2008.04.075 | Cytochrome P450 3A4 | 1 |
| 18485703 | 10.1016/j.bmcl.2008.04.075 | Cytochrome P450 2D6 | 1 |
| 18485703 | 10.1016/j.bmcl.2008.04.075 | Cytochrome P450 2C9 | 1 |
| 18485703 | 10.1016/j.bmcl.2008.04.075 | Cytochrome P450 2C19 | 1 |
| 18485703 | 10.1016/j.bmcl.2008.04.075 | Cytochrome P450 1A2 | 1 |
| 18485703 | 10.1016/j.bmcl.2008.04.075 | Liver | 1 |
| 18485703 | 10.1016/j.bmcl.2008.04.075 | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine