Compound Detail
CHEMBL2047315
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COc1ccc2ccc(S(=O)(=O)N(C)[C@H]3CCN(Cc4ccc(C(=N)N)s4)C3=O)cc2c1
Basic Information
| ChEMBL ID | CHEMBL2047315 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OGMALKMSTCZRBZ-IBGZPJMESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
472.6
MW (Da)
2.62
ALogP
6
HBA
2
HBD
116.8
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kallikrein-6 CHEMBL4448 | IC50 | 5.09 | 5.09 | 8200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kallikrein-6 | IC50 | = | 8200.0 | nM | 5.09 | Inhibition of N-terminus His6-tagged human kallikrein 6 expressed in baculovirus... | 24900446 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900446 | 10.1021/ml200291e | Kallikrein-6 | 1 |
Data from ChEMBL 36 via Core Engine