Compound Detail
CHEMBL3900856
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Cc1cn(-c2ccc3n(c2=O)CCN(C[C@@H]2CCC[C@H](c4ccc(Cl)cc4)C2)C3=O)cn1
Basic Information
| ChEMBL ID | CHEMBL3900856 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WMGXCCCFAWKKGK-QUCCMNQESA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
451.0
MW (Da)
4.43
ALogP
5
HBA
0
HBD
60.1
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Presenilin-1 CHEMBL2473 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.01 | 7.01 | 98.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 47.2 | 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 | = | 80.0 | nM | 7.1 | Cell-Based Assay: The ability of compounds to modulate production of amyloid bet... | - |
| Unchecked | IC50 | = | 98.0 | nM | 7.01 | 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 | 2 |
| 38848667 | 10.1021/acs.jmedchem.4c00580 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine