Compound Detail
CHEMBL499114
CALACTINICACID METHYL ESTER Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL499114 |
| Name | CALACTINICACID METHYL ESTER |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QLQSCJSKNAYZGB-WOASZFFQSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
562.7
MW (Da)
1.82
ALogP
10
HBA
3
HBD
148.8
PSA (Ų)
0.33
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KB CHEMBL398 | IC50 | 5.43 | 5.43 | 3730.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.25 | 5.25 | 5650.0 | 1 |
| NCI-H187 CHEMBL2366276 | IC50 | 4.84 | 4.84 | 14400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KB | IC50 | = | 3730.0 | nM | 5.43 | Cytotoxicity against human KB cells by SRB assay | 16933890 |
| NON-PROTEIN TARGET | IC50 | = | 5650.0 | nM | 5.25 | Cytotoxicity against human BC cells by SRB assay | 16933890 |
| NCI-H187 | IC50 | = | 14400.0 | nM | 4.84 | Cytotoxicity against human NCI-H187 cells by SRB assay | 16933890 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16933890 | 10.1021/np060249f | KB | 1 |
| 16933890 | 10.1021/np060249f | NON-PROTEIN TARGET | 1 |
| 16933890 | 10.1021/np060249f | NCI-H187 | 1 |
Data from ChEMBL 36 via Core Engine