Compound Detail
CHEMBL2418636
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Cl.N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2cn(Cc3ccccc3)nn2)cc1
Basic Information
| ChEMBL ID | CHEMBL2418636 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MZHUBDXIHYUGFW-GUTACTQSSA-N |
| Parent Compound | CHEMBL3039686 |
| Active Moiety | CHEMBL3039686 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
400.5
MW (Da)
2.38
ALogP
6
HBA
1
HBD
100.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 8.03 | 8.03 | 9.4 | 1 |
| Dipeptidyl peptidase 9 CHEMBL4793 | IC50 | 6.2 | 6.2 | 630.0 | 1 |
| Dipeptidyl peptidase 2 CHEMBL3976 | IC50 | 6.19 | 6.19 | 640.0 | 1 |
| Dipeptidyl peptidase 8 CHEMBL4657 | IC50 | 6.17 | 6.17 | 680.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 9.39 | nM | 8.03 | Inhibition of human purified His-tagged DPP-4 assessed as cleavage of substrate ... | 23938053 |
| Dipeptidyl peptidase 9 | IC50 | = | 630.0 | nM | 6.2 | Inhibition of human purified His-tagged DPP-9 assessed as cleavage of substrate ... | 23938053 |
| Dipeptidyl peptidase 2 | IC50 | = | 640.0 | nM | 6.19 | Inhibition of human purified His-tagged DPP-7 assessed as cleavage of substrate ... | 23938053 |
| Dipeptidyl peptidase 8 | IC50 | = | 680.0 | nM | 6.17 | Inhibition of human purified His-tagged DPP-8 assessed as cleavage of substrate ... | 23938053 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23938053 | 10.1016/j.bmc.2013.07.034 | Unchecked | 3 |
| 23938053 | 10.1016/j.bmc.2013.07.034 | Dipeptidyl peptidase 9 | 1 |
| 23938053 | 10.1016/j.bmc.2013.07.034 | Dipeptidyl peptidase 8 | 1 |
| 23938053 | 10.1016/j.bmc.2013.07.034 | Dipeptidyl peptidase 2 | 1 |
| 23938053 | 10.1016/j.bmc.2013.07.034 | Dipeptidyl peptidase 4 | 1 |
Data from ChEMBL 36 via Core Engine