Compound Detail
CHEMBL3955146
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Cc1cn(-c2ccc3n(c2=O)CCN([C@@H](C)[C@@H]2CC[C@H](c4ccc(C(F)(F)F)cc4)O2)C3=O)cn1
Basic Information
| ChEMBL ID | CHEMBL3955146 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CZCJRJMKFMFGOG-WQTXXOFMSA-N |
3
Targets
3
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
486.5
MW (Da)
4.13
ALogP
6
HBA
0
HBD
69.4
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.85
EC50 1 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gamma-secretase CHEMBL2094135 | EC50 | 7.85 | 7.85 | 14.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Presenilin-1 CHEMBL2473 | IC50 | 7.84 | 7.84 | 14.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 57.2 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gamma-secretase | EC50 | = | 14.0 | nM | 7.85 | Modulation of gamma-secretase in CHO cells expressing human APP assessed as redu... | 27007185 |
| Unchecked | IC50 | = | 14.0 | nM | 7.85 | Modulation of gamma-secreatase in CHO cells over-expressing WT-APP assessed as r... | 38848667 |
| Presenilin-1 | IC50 | = | 14.3 | nM | 7.84 | Cell-Based Assay: The ability of compounds to modulate production of amyloid bet... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38848667 | 10.1021/acs.jmedchem.4c00580 | ADMET | 3 |
| 27007185 | 10.1021/acs.jmedchem.5b01960 | Gamma-secretase | 1 |
| 38848667 | 10.1021/acs.jmedchem.4c00580 | Unchecked | 1 |
| 38848667 | 10.1021/acs.jmedchem.4c00580 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine