Compound Detail
CHEMBL3616891
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CC#CCn1c(N2CCN3CCC[C@H]3C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
Basic Information
| ChEMBL ID | CHEMBL3616891 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YOIDGLSHFQOOPQ-IBGZPJMESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
498.6
MW (Da)
1.50
ALogP
10
HBA
0
HBD
94.1
PSA (Ų)
0.39
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prolyl endopeptidase FAP CHEMBL4683 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 4.86 | 4.86 | 13900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prolyl endopeptidase FAP | IC50 | = | 11000.0 | nM | 4.96 | Binding affinity to FAP (unknown origin) | - |
| Dipeptidyl peptidase 4 | IC50 | = | 13900.0 | nM | 4.86 | Binding affinity to DPP4 (unknown origin) | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C4MD00167B | Prolyl endopeptidase FAP | 1 |
| - | 10.1039/C4MD00167B | Dipeptidyl peptidase 4 | 1 |
| - | 10.1039/C4MD00167B | Prolyl endopeptidase | 1 |
| - | 10.1039/C4MD00167B | Dipeptidyl peptidase 9 | 1 |
| - | 10.1039/C4MD00167B | Dipeptidyl peptidase 2 | 1 |
Data from ChEMBL 36 via Core Engine