Compound Detail
CHEMBL393336
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N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.O=P(O)(O)O
Basic Information
| ChEMBL ID | CHEMBL393336 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IQFYVLUXQXSJJN-SBSPUUFOSA-N |
| Parent Compound | CHEMBL1422 |
| Active Moiety | CHEMBL1422 |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
407.3
MW (Da)
2.02
ALogP
5
HBA
1
HBD
77.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 8.22 | 7.58 | 6.0 | 5 |
| Dipeptidyl peptidase 8 CHEMBL4657 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
| Dipeptidyl peptidase 9 CHEMBL4793 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 6.0 | nM | 8.22 | Inhibition of human DPP4 expressed in HEK293 cells using Ala-Pro-p-nitroanilide ... | 22853995 |
| Dipeptidyl peptidase 4 | IC50 | = | 22.0 | nM | 7.66 | Inhibition of recombinant human DPP-4 expressed in HEK293 cells using H-Gly-Pro-... | 28128944 |
| Dipeptidyl peptidase 4 | IC50 | = | 21.88 | nM | 7.66 | Inhibition of recombinant human DPP-4 expressed in HEK293 cells using H-Gly-Pro-... | 28128944 |
| Dipeptidyl peptidase 4 | IC50 | = | 50.0 | nM | 7.3 | Inhibition of DPP4 | 17331715 |
| Dipeptidyl peptidase 4 | IC50 | = | 87.0 | nM | 7.06 | Inhibition of DPP4 | 18996694 |
| Dipeptidyl peptidase 8 | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of human DPP8 expressed in HEK293 cells using Ala-Pro-p-nitroanilide ... | 22853995 |
| Dipeptidyl peptidase 9 | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of human DPP9 expressed in HEK293 cells using Ala-Pro-p-nitroanilide ... | 22853995 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28128944 | 10.1021/acs.jmedchem.6b01801 | Dipeptidyl peptidase 4 | 2 |
| 17331715 | 10.1016/j.bmcl.2007.01.111 | Dipeptidyl peptidase 4 | 1 |
| 18996694 | 10.1016/j.bmcl.2008.10.076 | Cytochrome P450 3A4 | 1 |
| 18996694 | 10.1016/j.bmcl.2008.10.076 | Dipeptidyl peptidase 4 | 1 |
| 22853995 | 10.1016/j.bmcl.2012.07.033 | Dipeptidyl peptidase 4 | 1 |
| 22853995 | 10.1016/j.bmcl.2012.07.033 | Dipeptidyl peptidase 8 | 1 |
| 22853995 | 10.1016/j.bmcl.2012.07.033 | Dipeptidyl peptidase 9 | 1 |
Data from ChEMBL 36 via Core Engine