Compound Detail
CHEMBL1271703
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CC(C)[C@@H]1COC[C@H](C2(OC(=O)N3CCNCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL1271703 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MELKFGZURAGNSX-RBUKOAKNSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
472.0
MW (Da)
2.33
ALogP
6
HBA
1
HBD
88.2
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.84 | 7.84 | 14.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1854.06 | ng.hr.mL-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 3A4 | IC50 | = | 0.3 | nM | 9.52 | Inhibition of CYP3A4 after 30 mins | 20933414 |
| Unchecked | IC50 | = | 14.5 | nM | 7.84 | Inhibition of gamma-secretase-mediated amyloid beta-40 production | 20933414 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20933414 | 10.1016/j.bmcl.2010.09.028 | Unchecked | 1 |
| 20933414 | 10.1016/j.bmcl.2010.09.028 | Cytochrome P450 3A4 | 1 |
| 20933414 | 10.1016/j.bmcl.2010.09.028 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine