Compound Detail
CHEMBL237488
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CC(C)=CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C
Basic Information
| ChEMBL ID | CHEMBL237488 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RWNXMLKAIWDHLU-GOSISDBHSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
450.5
MW (Da)
1.67
ALogP
9
HBA
1
HBD
108.2
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL3813 | IC50 | 9.14 | 9.14 | 0.7 | 1 |
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 9.0 | 8.7267 | 1.0 | 3 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 0.73 | nM | 9.14 | Inhibition of porcine DPP4 using H-Gly-Pro-AMC as substrate by fluorescence assa... | 24900744 |
| Dipeptidyl peptidase 4 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of human DPP4 | 24900744 |
| Dipeptidyl peptidase 4 | IC50 | = | 1.1 | nM | 8.96 | Inhibition of human DPP4 using H-Gly-Pro-AMC as substrate by fluorescence assay | 24900744 |
| Dipeptidyl peptidase 4 | IC50 | = | 6.0 | nM | 8.22 | Inhibition of human DPP4 in Caco-2 cells by fluorescene assay | 18052023 |
| Muscarinic acetylcholine receptor M1 | IC50 | = | 25.0 | nM | 7.6 | Displacement of [N-methyl-3H]scopolamine from human recombinant muscarinic M1 re... | 18052023 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900744 | 10.1021/ml400171b | Dipeptidyl peptidase 4 | 6 |
| 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