Compound Detail
CHEMBL4575974
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Basic Information
| ChEMBL ID | CHEMBL4575974 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MICLUGCMNGFNIQ-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
327.3
MW (Da)
3.27
ALogP
6
HBA
0
HBD
70.8
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.07
IC50 3 meas. best 7.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kallikrein-7 CHEMBL2443 | IC50 | 7.32 | 7.32 | 48.0 | 1 |
| Kallikrein-7 CHEMBL2443 | Ki | 7.07 | 7.07 | 85.0 | 1 |
| Kallikrein-14 CHEMBL2641 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Kallikrein-5 CHEMBL4447 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Kallikrein-14 CHEMBL2641 | Ki | 6.52 | 6.52 | 300.0 | 1 |
| Kallikrein-5 CHEMBL4447 | Ki | 6.3 | 6.3 | 500.0 | 1 |
| Cathepsin G CHEMBL4071 | Ki | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kallikrein-7 | IC50 | = | 48.0 | nM | 7.32 | Inhibition of recombinant human KLK7 using S-2586 substrate | 30691925 |
| Kallikrein-7 | Ki | = | 85.0 | nM | 7.07 | KLK7 Assay: Materials: Recombinant human KLK7, Substrate S-2586 (Chromogenics, c... | - |
| Kallikrein-14 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of recombinant human KLK14 using S-2302 substrate | 30691925 |
| Kallikrein-5 | IC50 | = | 200.0 | nM | 6.7 | Inhibition of recombinant human KLK5 using S-2288 substrate | 30691925 |
| Kallikrein-14 | Ki | = | 300.0 | nM | 6.52 | KLK14 Assay: Materials: Recombinant human KLK14, Substrate S-2302 (Chromogenics,... | - |
| Kallikrein-5 | Ki | = | 500.0 | nM | 6.3 | KLK5 Assay: Materials: Recombinant human KLK5, Substrate S-2288 (Chromogenics, c... | - |
| Cathepsin G | Ki | = | 1200.0 | nM | 5.92 | Cathepsin G Assay: Materials: Cathepsin G, 100 mU (VWR, Calbiochem, cat. no. 219... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30691925 | 10.1016/j.bmcl.2019.01.020 | Kallikrein-5 | 1 |
| 30691925 | 10.1016/j.bmcl.2019.01.020 | Kallikrein-7 | 1 |
| 30691925 | 10.1016/j.bmcl.2019.01.020 | Kallikrein-14 | 1 |
Data from ChEMBL 36 via Core Engine