Compound Detail
CHEMBL362018
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N#C[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL362018 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BLQSJTWUUQHVBT-GOTSBHOMSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
481.6
MW (Da)
2.43
ALogP
5
HBA
1
HBD
93.7
PSA (Ų)
0.68
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 8 CHEMBL4657 | IC50 | 7.85 | 7.8167 | 14.0 | 3 |
| Dipeptidyl peptidase 9 CHEMBL4793 | IC50 | 7.28 | 7.28 | 53.0 | 1 |
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 6.64 | 6.6 | 227.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 8 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of human recombinant His-tagged DPP8 expressed in insect cells | 20718420 |
| Dipeptidyl peptidase 8 | IC50 | = | 16.0 | nM | 7.8 | Inhibitory concentration against dipeptidylpeptidase 8 | 15664838 |
| Dipeptidyl peptidase 8 | IC50 | = | 16.0 | nM | 7.8 | Inhibitory concentration against Dipeptidylpeptidase 8 | 15927466 |
| Dipeptidyl peptidase 9 | IC50 | = | 53.0 | nM | 7.28 | Inhibition of human recombinant His-tagged DPP9 expressed in insect cells | 20718420 |
| Dipeptidyl peptidase 4 | IC50 | = | 227.0 | nM | 6.64 | Inhibitory concentration against Dipeptidylpeptidase IV [DPP-IV] | 15927466 |
| Dipeptidyl peptidase 4 | IC50 | = | 274.0 | nM | 6.56 | Inhibitory concentration against dipeptidylpeptidase IV | 15664838 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15664838 | 10.1016/j.bmcl.2004.11.023 | Dipeptidyl peptidase 4 | 1 |
| 15664838 | 10.1016/j.bmcl.2004.11.023 | Dipeptidyl peptidase 8 | 1 |
| 15664838 | 10.1016/j.bmcl.2004.11.023 | Dipeptidyl peptidase 2 | 1 |
| 15927466 | 10.1016/j.bmcl.2005.04.051 | Dipeptidyl peptidase 4 | 1 |
| 15927466 | 10.1016/j.bmcl.2005.04.051 | Dipeptidyl peptidase 8 | 1 |
| 15927466 | 10.1016/j.bmcl.2005.04.051 | Dipeptidyl peptidase 2 | 1 |
| 20718420 | 10.1021/jm1002556 | Prolyl endopeptidase FAP | 1 |
| 20718420 | 10.1021/jm1002556 | Dipeptidyl peptidase 8 | 1 |
| 20718420 | 10.1021/jm1002556 | Dipeptidyl peptidase 9 | 1 |
| 20718420 | 10.1021/jm1002556 | Dipeptidyl peptidase 2 | 1 |
| 20718420 | 10.1021/jm1002556 | Dipeptidyl peptidase 4 | 1 |
Data from ChEMBL 36 via Core Engine