Compound Detail
CHEMBL4747683
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CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CC1=NC3C=CC=CC3C(C)=N1)c(=O)n2C
Basic Information
| ChEMBL ID | CHEMBL4747683 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KQPQOENOYPKDIN-LMDPOFIKSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
474.6
MW (Da)
0.83
ALogP
10
HBA
1
HBD
115.8
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Prolyl endopeptidase FAP CHEMBL4683 | IC50 | 6.43 | 6.43 | 370.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of DPP4 (unknown origin) using AMC substrate by fluorometric assay | 33571650 |
| Prolyl endopeptidase FAP | IC50 | = | 370.0 | nM | 6.43 | Inhibition of FAP (unknown origin) using AMC substrate by fluorometric assay | 33571650 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33571650 | 10.1016/j.bmcl.2021.127846 | Prolyl endopeptidase FAP | 1 |
| 33571650 | 10.1016/j.bmcl.2021.127846 | Dipeptidyl peptidase 4 | 1 |
| 33571650 | 10.1016/j.bmcl.2021.127846 | Prolyl endopeptidase | 1 |
| 33571650 | 10.1016/j.bmcl.2021.127846 | Dipeptidyl peptidase 2 | 1 |
| 33571650 | 10.1016/j.bmcl.2021.127846 | Dipeptidyl peptidase 9 | 1 |
Data from ChEMBL 36 via Core Engine