Compound Detail
CHEMBL236781
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CC(=O)Nc1ccc(OP(=O)(Oc2ccc(NC(C)=O)cc2)C2CCCN2C(=O)[C@@H](N)CCCCN)cc1
Basic Information
| ChEMBL ID | CHEMBL236781 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HQZHIDQSFIHLEB-SKCDSABHSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
545.6
MW (Da)
3.66
ALogP
8
HBA
4
HBD
166.1
PSA (Ų)
0.23
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.04
Kd 1 meas. best 5.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 8 CHEMBL4657 | IC50 | 6.04 | 6.04 | 910.0 | 1 |
| Dipeptidyl peptidase 8 CHEMBL4657 | Kd | 5.14 | 5.14 | 7300.0 | 1 |
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
| Dipeptidyl peptidase 2 CHEMBL3976 | IC50 | 4.07 | 4.07 | 85000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 8 | IC50 | = | 910.0 | nM | 6.04 | Inhibition of human DPP8 | 17958345 |
| Dipeptidyl peptidase 8 | Kd | = | 7300.0 | nM | 5.14 | Inhibition of human DPP8 | 17958345 |
| Dipeptidyl peptidase 4 | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of human DPP4 | 17958345 |
| Dipeptidyl peptidase 2 | IC50 | = | 85000.0 | nM | 4.07 | Inhibition of human DPP2 | 17958345 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17958345 | 10.1021/jm701005a | Dipeptidyl peptidase 8 | 4 |
| 17958345 | 10.1021/jm701005a | Dipeptidyl peptidase 4 | 1 |
| 17958345 | 10.1021/jm701005a | Dipeptidyl peptidase 2 | 1 |
Data from ChEMBL 36 via Core Engine