Compound Detail
CHEMBL3970692
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3CCCCC[C@@H]3N)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL3970692 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ODOOVCKVACGPMD-ZRBLBEILSA-N |
2
Targets
3
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
386.5
MW (Da)
3.68
ALogP
4
HBA
2
HBD
102.7
PSA (Ų)
0.77
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 1 CHEMBL2252 | IC50 | 7.5 | 7.45 | 31.6 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 13.0 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 50.0 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 1 | IC50 | = | 31.62 | nM | 7.5 | Inhibition of DPP1 in human U937 cells using Gly-Phe-AFC as substrate preincubat... | 27690432 |
| Dipeptidyl peptidase 1 | IC50 | = | 39.81 | nM | 7.4 | Inhibition of human recombinant DPP1 using Gly-Arg-AMC as substrate preincubated... | 27690432 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 3600.0 | nM | 5.44 | Inhibition of human ERG | 27690432 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27690432 | 10.1021/acs.jmedchem.6b01127 | NON-PROTEIN TARGET | 3 |
| 27690432 | 10.1021/acs.jmedchem.6b01127 | ADMET | 2 |
| 27690432 | 10.1021/acs.jmedchem.6b01127 | No relevant target | 2 |
| 27690432 | 10.1021/acs.jmedchem.6b01127 | Dipeptidyl peptidase 1 | 2 |
| 27690432 | 10.1021/acs.jmedchem.6b01127 | Molecular identity unknown | 2 |
| 27690432 | 10.1021/acs.jmedchem.6b01127 | Unchecked | 1 |
| 27690432 | 10.1021/acs.jmedchem.6b01127 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine