Compound Detail
CHEMBL237289
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CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CC(=O)c1ccccc1OCC(=O)NC)c(=O)n2C
Basic Information
| ChEMBL ID | CHEMBL237289 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LDBVZECKRQSPDM-QGZVFWFLSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
521.6
MW (Da)
-0.14
ALogP
11
HBA
2
HBD
146.5
PSA (Ų)
0.31
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 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 | 4 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | IC50 | 5.93 | 5.93 | 1174.0 | 1 |
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 human DPP4 in Caco-2 cells by fluorescene assay | 18052023 |
| Dipeptidyl peptidase 4 | IC50 | = | 1.0 | nM | 9.0 | DPP-IV Assay: 50 μl substrate solution (AFC; AFC is amido-4-trifluoromethylcouma... | - |
| Dipeptidyl peptidase 4 | IC50 | = | 1.0 | nM | 9.0 | Fluorescence Assay: 50 μl substrate solution (AFC; AFC is amido-4-trifluoromethy... | - |
| Dipeptidyl peptidase 4 | IC50 | = | 1.0 | nM | 9.0 | DPP-IV assay: 50 μl substrate solution (AFC; AFC is amido-4-trifluoromethylcouma... | - |
| Muscarinic acetylcholine receptor M1 | IC50 | = | 1174.0 | nM | 5.93 | Displacement of [N-methyl-3H]scopolamine from human recombinant muscarinic M1 re... | 18052023 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18052023 | 10.1021/jm701280z | Dipeptidyl peptidase 4 | 1 |
| 18052023 | 10.1021/jm701280z | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 18052023 | 10.1021/jm701280z | Muscarinic acetylcholine receptor M1 | 1 |
Data from ChEMBL 36 via Core Engine