Compound Detail
CHEMBL220131
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CC(C(=O)O)c1ccc2c3cc(Cl)ccc3n(Cc3cccc(NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)c3)c2c1
Basic Information
| ChEMBL ID | CHEMBL220131 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BAYGSTGKAYTEQD-FWKQUVJESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
605.2
MW (Da)
6.35
ALogP
5
HBA
4
HBD
112.5
PSA (Ų)
0.12
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.06 | 4.06 | 88000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 88000.0 | nM | 4.06 | Inhibition of beta amyloid protein 42 in human H4 cells overexpressing APP695 | 17181139 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17181139 | 10.1021/jm0610200 | Unchecked | 3 |
| 17181139 | 10.1021/jm0610200 | H4 | 1 |
Data from ChEMBL 36 via Core Engine