Compound Detail
CHEMBL2380735
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CC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(C)=O)C(=O)c1nc2ccccc2o1
Basic Information
| ChEMBL ID | CHEMBL2380735 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LWCCEQKYCZQPRK-HBFSDRIKSA-N |
3
Targets
3
Activities
1
Assay Types
12
PK Parameters
13
Publications
0
Known Names
Molecular Properties
483.6
MW (Da)
2.37
ALogP
7
HBA
1
HBD
126.7
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin S CHEMBL2954 | IC50 | 8.48 | 8.48 | 3.3 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.0 | 5.0 | 9950.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 7247.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 5047.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 1027.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 7893.7 | nM | Canis lupus familiaris |
| Cmax | 7285.7 | nM | Rattus norvegicus |
| Cmax | 3949.95 | nM | Mus musculus |
| F | 64.8 | % | Rattus norvegicus |
| F | 48.6 | % | Canis lupus familiaris |
| F | 28.7 | % | Mus musculus |
| T1/2 | 3.7 | hr | Canis lupus familiaris |
| T1/2 | 2.1 | hr | Rattus norvegicus |
| T1/2 | 1.6 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin S | IC50 | = | 3.3 | nM | 8.48 | Inhibition of human cathepsin-S | 23639544 |
| Cytochrome P450 2C9 | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of CYP2C9 (unknown origin) by fluorescence detection method | 23639544 |
| Cytochrome P450 3A4 | IC50 | = | 9950.0 | nM | 5.0 | Inhibition of CYP3A4 (unknown origin) by fluorescence detection method | 23639544 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23639544 | 10.1016/j.bmcl.2013.04.023 | Mus musculus | 5 |
| 23639544 | 10.1016/j.bmcl.2013.04.023 | Rattus norvegicus | 4 |
| 23639544 | 10.1016/j.bmcl.2013.04.023 | Canis familiaris | 4 |
| 23639544 | 10.1016/j.bmcl.2013.04.023 | Cathepsin S | 2 |
| 23639544 | 10.1016/j.bmcl.2013.04.023 | Liver microsomes | 2 |
| 23639544 | 10.1016/j.bmcl.2013.04.023 | Liver | 2 |
| 23639544 | 10.1016/j.bmcl.2013.04.023 | Cytochrome P450 3A4 | 1 |
| 23639544 | 10.1016/j.bmcl.2013.04.023 | Cytochrome P450 2C9 | 1 |
| 23639544 | 10.1016/j.bmcl.2013.04.023 | Cathepsin K | 1 |
| 23639544 | 10.1016/j.bmcl.2013.04.023 | Cathepsin B | 1 |
| 23639544 | 10.1016/j.bmcl.2013.04.023 | Cytochrome P450 2D6 | 1 |
| 23639544 | 10.1016/j.bmcl.2013.04.023 | Cytochrome P450 2C19 | 1 |
| 23639544 | 10.1016/j.bmcl.2013.04.023 | Cytochrome P450 1A2 | 1 |
Data from ChEMBL 36 via Core Engine