Compound Detail
CHEMBL4113723
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CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc3cc(F)ccc3s1)c(=O)n2C
Basic Information
| ChEMBL ID | CHEMBL4113723 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KNVUDUILISDHBC-OAHLLOKOSA-N |
1
Targets
3
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
481.6
MW (Da)
1.64
ALogP
10
HBA
1
HBD
104.0
PSA (Ų)
0.44
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 10.3 | 9.75 | 0.1 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 7.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 0.05 | nM | 10.3 | DPP-IV Activity InhibitoryAssay: Gly-Pro-7-amido-4-methylcoumarin can be hydroly... | - |
| Dipeptidyl peptidase 4 | IC50 | = | 0.08 | nM | 10.1 | DPP-IV Activity InhibitoryAssay: Gly-Pro-7-amido-4-methylcoumarin can be hydroly... | - |
| Dipeptidyl peptidase 4 | IC50 | = | 1.4 | nM | 8.85 | Inhibition of DPP-4 (unknown origin) measured after 5 mins by fluorescence based... | 37647598 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37647598 | 10.1021/acs.jmedchem.3c00412 | Dipeptidyl peptidase 4 | 1 |
| 37647598 | 10.1021/acs.jmedchem.3c00412 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine