Compound Detail
CHEMBL494147
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COc1cc2c(cc1OC)C(C(C)C)N(C(=O)CC[C@H](N)C(=O)N1CCC[C@H]1C#N)CC2.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL494147 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GJIFNLNADSOCOY-HAHMTZEBSA-N |
| Parent Compound | CHEMBL1187222 |
| Active Moiety | CHEMBL1187222 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
442.6
MW (Da)
2.41
ALogP
6
HBA
1
HBD
108.9
PSA (Ų)
0.69
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
| Dipeptidyl peptidase 8 CHEMBL4657 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Dipeptidyl peptidase 2 CHEMBL3976 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.21 | 5.21 | 6100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 35.0 | nM | 7.46 | Inhibition of DPP4 | 19269819 |
| Dipeptidyl peptidase 8 | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of DPP8 | 19269819 |
| Dipeptidyl peptidase 2 | IC50 | = | 4500.0 | nM | 5.35 | Inhibition of DPP2 | 19269819 |
| Unchecked | IC50 | = | 6100.0 | nM | 5.21 | Inhibition of FAP | 19269819 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19269819 | 10.1016/j.bmcl.2009.02.061 | Unchecked | 2 |
| 19269819 | 10.1016/j.bmcl.2009.02.061 | Dipeptidyl peptidase 4 | 1 |
| 19269819 | 10.1016/j.bmcl.2009.02.061 | Dipeptidyl peptidase 8 | 1 |
| 19269819 | 10.1016/j.bmcl.2009.02.061 | Dipeptidyl peptidase 2 | 1 |
Data from ChEMBL 36 via Core Engine