Compound Detail
CHEMBL4127869
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
Cc1cccc(C#N)c1CC1CN/C(=N\N(C)C)CN(CC(=O)Nc2cccc(-c3cnn(C)c3)c2)C1=O
Basic Information
| ChEMBL ID | CHEMBL4127869 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FYUSOWPRMPEAQK-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
512.6
MW (Da)
2.37
ALogP
7
HBA
2
HBD
118.7
PSA (Ų)
0.47
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kallikrein-7 CHEMBL4295910 | IC50 | 5.15 | 5.15 | 7100.0 | 1 |
| Kallikrein-7 CHEMBL2443 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kallikrein-7 | IC50 | = | 7100.0 | nM | 5.15 | Inhibition of mouse KLK7 using MOCAcArg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)... | 29884582 |
| Kallikrein-7 | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of recombinant human C-terminal His10-tagged KLK7 (E23 to H252 residu... | 29884582 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29884582 | 10.1016/j.bmc.2018.05.044 | Kallikrein-7 | 2 |
Data from ChEMBL 36 via Core Engine