Compound Detail
CHEMBL2425887
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CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc3c(ccc4ccccc43)n2)c1=O
Basic Information
| ChEMBL ID | CHEMBL2425887 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NTHBVPQZWBGHQV-HXUWFJFHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
453.6
MW (Da)
2.71
ALogP
7
HBA
1
HBD
86.2
PSA (Ų)
0.38
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 7.5 | 7.5 | 31.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 31.3 | nM | 7.5 | Inhibition of human DPP-4 using Gly-pro-AMC as substrate preincubated for 10 min... | 23994324 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23994324 | 10.1016/j.ejmech.2013.08.010 | Dipeptidyl peptidase 9 | 1 |
| 23994324 | 10.1016/j.ejmech.2013.08.010 | Dipeptidyl peptidase 8 | 1 |
| 23994324 | 10.1016/j.ejmech.2013.08.010 | Dipeptidyl peptidase 4 | 1 |
Data from ChEMBL 36 via Core Engine