Compound Detail
CHEMBL3245418
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N=C(N)c1ccc(OCc2cc(COc3ccc(C(=N)N)cc3I)cc(COc3ccc(C(=N)N)cc3I)c2)c(I)c1
Basic Information
| ChEMBL ID | CHEMBL3245418 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HRPSIRFRKQZGFE-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
900.3
MW (Da)
6.09
ALogP
6
HBA
6
HBD
177.3
PSA (Ų)
0.06
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glandular kallikrein CHEMBL3243909 | Ki | 7.41 | 7.41 | 39.3 | 1 |
| Acrosin CHEMBL3243910 | Ki | 6.19 | 6.19 | 640.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glandular kallikrein | Ki | = | 39.3 | nM | 7.41 | Inhibition of porcine pancreatic kallikrein | 722718 |
| Acrosin | Ki | = | 640.0 | nM | 6.19 | Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as ... | 722718 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 722718 | 10.1021/jm00209a008 | Acrosin | 1 |
| 722718 | 10.1021/jm00209a008 | Glandular kallikrein | 1 |
Data from ChEMBL 36 via Core Engine