Compound Detail
CHEMBL5993878
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N[C@H]1C[C@@H](n2ncc(N3CC[C@](O)(C(=O)NCc4cc(F)cc(Cl)c4)C3=O)n2)CO[C@@H]1c1cc(F)ccc1F
Basic Information
| ChEMBL ID | CHEMBL5993878 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SXJMLLMEFNYEQL-MMWWLGBPSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
565.0
MW (Da)
2.16
ALogP
8
HBA
3
HBD
135.6
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL3883 | IC50 | 9.25 | 9.25 | 0.6 | 1 |
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 8.78 | 8.78 | 1.7 | 1 |
| Methionine aminopeptidase 2 CHEMBL1075272 | IC50 | 7.32 | 7.32 | 48.0 | 1 |
| Methionine aminopeptidase 2 CHEMBL3922 | IC50 | 7.02 | 7.02 | 95.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 0.564 | nM | 9.25 | Enzymatic Activity Assay of DPP-4: Human DPP-4 ((39-766)-His) and mouse DPP-4 ((... | - |
| Dipeptidyl peptidase 4 | IC50 | = | 1.67 | nM | 8.78 | Enzymatic Activity Assay of DPP-4: Human DPP-4 ((39-766)-His) and mouse DPP-4 ((... | - |
| Methionine aminopeptidase 2 | IC50 | = | 48.0 | nM | 7.32 | Enzymatic Activity Assay of MetAP2: The compounds exemplified herein are tested ... | - |
| Methionine aminopeptidase 2 | IC50 | = | 95.2 | nM | 7.02 | Enzymatic Activity Assay of MetAP2: The compounds exemplified herein are tested ... | - |
Data from ChEMBL 36 via Core Engine