Compound Detail
CHEMBL3978667
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COc1cc(Cl)c(F)cc1[C@H]1CC[C@@H]([C@H](C)N2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)O1
Basic Information
| ChEMBL ID | CHEMBL3978667 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UWXPNBVHAIEJQS-UZQPLGKSSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
501.0
MW (Da)
3.91
ALogP
7
HBA
0
HBD
78.6
PSA (Ų)
0.53
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Presenilin-1 CHEMBL2473 | IC50 | 7.96 | 7.96 | 11.1 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 66.6 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Presenilin-1 | IC50 | = | 11.1 | nM | 7.96 | Cell-Based Assay: The ability of compounds to modulate production of amyloid bet... | - |
| Unchecked | IC50 | = | 11.0 | nM | 7.96 | Modulation of gamma-secreatase in CHO cells over-expressing WT-APP assessed as r... | 38848667 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38848667 | 10.1021/acs.jmedchem.4c00580 | ADMET | 3 |
| 38848667 | 10.1021/acs.jmedchem.4c00580 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine