Compound Detail
CHEMBL445949
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CC(C)[C@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)ccc2F)cc1)C(=O)O.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL445949 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YZSWLVDOPWQKMN-QXMJGDHLSA-N |
| Parent Compound | CHEMBL1186023 |
| Active Moiety | CHEMBL1186023 |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
517.6
MW (Da)
3.02
ALogP
5
HBA
3
HBD
122.0
PSA (Ų)
0.42
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 9.32 | 9.32 | 0.5 | 1 |
| Prolyl endopeptidase FAP CHEMBL4683 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.12 | 4.12 | 76000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 1.2 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 0.48 | nM | 9.32 | Inhibition of DPP4 | 19217790 |
| Prolyl endopeptidase FAP | IC50 | = | 21000.0 | nM | 4.68 | Inhibition of FAP | 19217790 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 76000.0 | nM | 4.12 | Inhibition of human ERG | 19217790 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19217790 | 10.1016/j.bmc.2009.01.061 | Dipeptidyl peptidase 4 | 1 |
| 19217790 | 10.1016/j.bmc.2009.01.061 | Dipeptidyl peptidase 2 | 1 |
| 19217790 | 10.1016/j.bmc.2009.01.061 | Dipeptidyl peptidase 8 | 1 |
| 19217790 | 10.1016/j.bmc.2009.01.061 | Dipeptidyl peptidase 9 | 1 |
| 19217790 | 10.1016/j.bmc.2009.01.061 | Prolyl endopeptidase FAP | 1 |
| 19217790 | 10.1016/j.bmc.2009.01.061 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 19217790 | 10.1016/j.bmc.2009.01.061 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine