Compound Detail
CHEMBL2047314
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COc1ccc2ccc(S(=O)(=O)N(Cc3ccsc3)[C@H]3CCN(Cc4csc(C(=N)N)c4)C3=O)cc2c1
Basic Information
| ChEMBL ID | CHEMBL2047314 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GWOFKCKOEZWDOK-QHCPKHFHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
554.7
MW (Da)
4.25
ALogP
7
HBA
2
HBD
116.8
PSA (Ų)
0.24
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kallikrein-6 CHEMBL4448 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kallikrein-6 | IC50 | = | 2900.0 | nM | 5.54 | 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