Compound Detail
CHEMBL3931178
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CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C(F)(F)F)cc3ccccc13)c(=O)n2C
Basic Information
| ChEMBL ID | CHEMBL3931178 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LDSPGQNAAPMWAR-QGZVFWFLSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
525.5
MW (Da)
2.46
ALogP
9
HBA
1
HBD
104.0
PSA (Ų)
0.41
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 7.89 | 7.89 | 13.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 13.0 | nM | 7.89 | DPP-IV Assay: 50 μl substrate solution (AFC; AFC is amido-4-trifluoromethylcouma... | - |
| Dipeptidyl peptidase 4 | IC50 | = | 13.0 | nM | 7.89 | Fluorescence Assay: 50 μl substrate solution (AFC; AFC is amido-4-trifluoromethy... | - |
| Dipeptidyl peptidase 4 | IC50 | = | 13.0 | nM | 7.89 | DPP-IV assay: 50 μl substrate solution (AFC; AFC is amido-4-trifluoromethylcouma... | - |
Data from ChEMBL 36 via Core Engine