Compound Detail
CHEMBL496451
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C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1OC)CC2=O
Basic Information
| ChEMBL ID | CHEMBL496451 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KTAQQSUPNZAWEY-OSPHWJPCSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
452.6
MW (Da)
5.91
ALogP
6
HBA
2
HBD
85.2
PSA (Ų)
0.48
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.17
Ki 1 meas. best 4.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 5.17 | 5.17 | 6700.0 | 1 |
| Beta-secretase 1 CHEMBL4822 | Ki | 4.97 | 4.97 | 10600.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 4.86 | 4.86 | 13700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 6700.0 | nM | 5.17 | Inhibition of human BACE1 | 18565755 |
| Beta-secretase 1 | Ki | = | 10600.0 | nM | 4.97 | Inhibition of human BACE1 | 18565755 |
| HL-60 | IC50 | = | 13700.0 | nM | 4.86 | Cytotoxicity against human HL60 cells after 96 hrs by MTT assay | 10843587 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18565755 | 10.1016/j.bmc.2008.05.080 | Beta-secretase 1 | 4 |
| 10843587 | 10.1021/np990567x | HL-60 | 1 |
Data from ChEMBL 36 via Core Engine