Compound Detail
CHEMBL3891374
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N#C[C@H](Cc1ccc(-c2ccc3oc(=O)n(CC(F)F)c3c2)cc1)NC(=O)[C@@H]1CNCCCO1
Basic Information
| ChEMBL ID | CHEMBL3891374 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ANPJTTUBCRFBKA-RXVVDRJESA-N |
1
Targets
11
Activities
1
Assay Types
8
PK Parameters
7
Publications
0
Known Names
Molecular Properties
470.5
MW (Da)
2.46
ALogP
7
HBA
2
HBD
109.3
PSA (Ų)
0.55
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 11 meas. best 8.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 1 CHEMBL2252 | IC50 | 8.2 | 8.1591 | 6.3 | 11 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 14.0 | mL.min-1.g-1 | Homo sapiens |
| CL | - | - | Canis lupus familiaris |
| CL | 4.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | - | % | Canis lupus familiaris |
| F | 29.0 | % | Rattus norvegicus |
| T1/2 | 50.0 | hr | - |
| t1/2 | - | - | Canis lupus familiaris |
| T1/2 | 7.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27690432 | 10.1021/acs.jmedchem.6b01127 | ADMET | 12 |
| 27690432 | 10.1021/acs.jmedchem.6b01127 | Molecular identity unknown | 3 |
| 27690432 | 10.1021/acs.jmedchem.6b01127 | NON-PROTEIN TARGET | 3 |
| 27690432 | 10.1021/acs.jmedchem.6b01127 | Dipeptidyl peptidase 1 | 2 |
| 27690432 | 10.1021/acs.jmedchem.6b01127 | No relevant target | 2 |
| 27690432 | 10.1021/acs.jmedchem.6b01127 | Unchecked | 1 |
| 27690432 | 10.1021/acs.jmedchem.6b01127 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine