Compound Detail
CHEMBL4206426
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C=C1C[C@H]2[C@]3(C)CCC(=O)C(C)(C)[C@@H]3C(=O)[C@@H](O)[C@]2(C)[C@@H](C(=O)OC)[C@]1(C)C(=O)[C@](C)(O)C(=O)OC
Basic Information
| ChEMBL ID | CHEMBL4206426 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QKXFADNZXOBAQQ-KVFBYCLNSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
506.6
MW (Da)
1.81
ALogP
9
HBA
2
HBD
144.3
PSA (Ų)
0.33
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 4.5 | 4.5 | 31680.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 31680.0 | nM | 4.5 | Inhibition of human BACE1 using MOCA-SEV-NL-DAEFR-DNP-RR as substrate measured a... | 30207465 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30207465 | 10.1021/acs.jnatprod.7b01050 | Beta-secretase 1 | 1 |
Data from ChEMBL 36 via Core Engine