Compound Detail
CHEMBL3954197
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Cn1c(=O)cnc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CNCCCO4)cc3)cc21
Basic Information
| ChEMBL ID | CHEMBL3954197 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WSJNXHOQZXVRSW-UGKGYDQZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
431.5
MW (Da)
1.53
ALogP
7
HBA
2
HBD
109.0
PSA (Ų)
0.63
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 1 CHEMBL2252 | IC50 | 7.6 | 7.6 | 25.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 1 | IC50 | = | 25.12 | nM | 7.6 | Inhibition of human recombinant DPP1 using Gly-Arg-AMC as substrate preincubated... | 27690432 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27690432 | 10.1021/acs.jmedchem.6b01127 | Dipeptidyl peptidase 1 | 2 |
| 27690432 | 10.1021/acs.jmedchem.6b01127 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine