Compound Detail
CHEMBL453642
LEACHIANONE A Enter ChEMBL ID:
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C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1OC)CC2=O
Basic Information
| ChEMBL ID | CHEMBL453642 |
| Name | LEACHIANONE A |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YLTPWCZXKJSORQ-GYCJOSAFSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
438.5
MW (Da)
5.61
ALogP
6
HBA
3
HBD
96.2
PSA (Ų)
0.49
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.08
Ki 2 meas. best 5.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | Ki | 5.41 | 5.41 | 3900.0 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 5.08 | 5.08 | 8400.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 4.95 | 4.95 | 11300.0 | 1 |
| RAW264.7 CHEMBL612557 | IC50 | 4.95 | 4.95 | 11300.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.7 | 4.7 | 20100.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 4.52 | 4.52 | 30400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | Ki | = | 3900.0 | nM | 5.41 | Inhibition of human BACE1 | 18565755 |
| Beta-secretase 1 | IC50 | = | 8400.0 | nM | 5.08 | Inhibition of human BACE1 | 18565755 |
| HL-60 | IC50 | = | 11300.0 | nM | 4.95 | Cytotoxicity against human HL60 cells after 96 hrs by MTT assay | 10843587 |
| RAW264.7 | IC50 | = | 11300.0 | nM | 4.95 | Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... | 26073007 |
| Unchecked | IC50 | = | 20100.0 | nM | 4.7 | Inhibition of Clostridium perfringens neuraminidase | 18938076 |
| Unchecked | Ki | = | 30400.0 | nM | 4.52 | Inhibition of Clostridium perfringens neuraminidase by Lineweaver-Burke plot | 18938076 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18565755 | 10.1016/j.bmc.2008.05.080 | Beta-secretase 1 | 4 |
| 18938076 | 10.1016/j.bmcl.2008.10.033 | Unchecked | 2 |
| 26073007 | 10.1016/j.bmcl.2015.05.062 | RAW264.7 | 2 |
| 10843587 | 10.1021/np990567x | HL-60 | 1 |
Data from ChEMBL 36 via Core Engine