Compound Detail
CHEMBL3797299
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N#C[C@@H]1[C@@H]2C[C@@H]2CN1C(=O)[C@@H](N)CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL3797299 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NMDJNMNYSAUHMK-LAJOHXGESA-N |
| Parent Compound | CHEMBL3800731 |
| Active Moiety | CHEMBL3800731 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
493.6
MW (Da)
2.29
ALogP
5
HBA
1
HBD
93.7
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.66 | 7.66 | 21.8 | 1 |
| Dipeptidyl peptidase 8 CHEMBL4657 | IC50 | 7.44 | 7.44 | 36.0 | 1 |
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 6.1 | 6.1 | 790.0 | 1 |
| Dipeptidyl peptidase 2 CHEMBL3976 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 21.8 | nM | 7.66 | Inhibition of bovine testes DPP9 using Ala-Pro-p-nitroanilide as substrate prein... | - |
| Dipeptidyl peptidase 8 | IC50 | = | 36.0 | nM | 7.44 | Inhibition of full length human DPP8 expressed in baculovirus infected sf9 cells... | - |
| Dipeptidyl peptidase 4 | IC50 | = | 790.0 | nM | 6.1 | Inhibition of DPP4 in human seminal plasma using Gly-Pro-p-nitroanilide as subst... | - |
| Dipeptidyl peptidase 2 | IC50 | = | 22000.0 | nM | 4.66 | Inhibition of DPP2 in human seminal plasma using Lys-Ala-p-nitroanilide as subst... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C5MD00454C | Unchecked | 2 |
| - | 10.1039/C5MD00454C | Dipeptidyl peptidase 8 | 1 |
| - | 10.1039/C5MD00454C | Dipeptidyl peptidase 4 | 1 |
| - | 10.1039/C5MD00454C | Dipeptidyl peptidase 2 | 1 |
Data from ChEMBL 36 via Core Engine