Compound Detail
CHEMBL1215018
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Cc1nc2nc(C(=O)N3CC[C@H](NS(C)(=O)=O)C3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
Basic Information
| ChEMBL ID | CHEMBL1215018 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BYPUTAKAOUIYHF-ZDUSSCGKSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
497.4
MW (Da)
2.23
ALogP
7
HBA
2
HBD
122.7
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | Ki | 9.7 | 9.7 | 0.2 | 1 |
| Dipeptidyl peptidase 8 CHEMBL4657 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Dipeptidyl peptidase 9 CHEMBL4793 | Ki | 8.66 | 8.66 | 2.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 45.0 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | Ki | = | 0.2 | nM | 9.7 | Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA cleavage | 20684603 |
| Dipeptidyl peptidase 8 | Ki | = | 2.0 | nM | 8.7 | Inhibition of human DPP8 | 20684603 |
| Dipeptidyl peptidase 9 | Ki | = | 2.2 | nM | 8.66 | Inhibition of human DPP9 | 20684603 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20684603 | 10.1021/jm100634a | Dipeptidyl peptidase 4 | 1 |
| 20684603 | 10.1021/jm100634a | Dipeptidyl peptidase 8 | 1 |
| 20684603 | 10.1021/jm100634a | Dipeptidyl peptidase 9 | 1 |
| 20684603 | 10.1021/jm100634a | Caco-2 | 1 |
| 20684603 | 10.1021/jm100634a | ADMET | 1 |
| 20684603 | 10.1021/jm100634a | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine