Compound Detail
CHEMBL465553
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1c(OC(C)=O)cc2oc3cc(OC(C)=O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
Basic Information
| ChEMBL ID | CHEMBL465553 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WBVGQHDFFNOEEI-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
494.5
MW (Da)
5.53
ALogP
8
HBA
1
HBD
112.3
PSA (Ų)
0.20
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 4.9 | 4.9 | 12490.0 | 1 |
| ASPC1 CHEMBL612588 | IC50 | 4.85 | 4.85 | 14250.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.82 | 4.82 | 15080.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.76 | 4.76 | 17450.0 | 1 |
| SW-620 CHEMBL612262 | IC50 | 4.64 | 4.64 | 22730.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 1800.0 | nM | 5.75 | Effect on mitochondrial membrane potential in human HT-29 cells after 2 hrs usin... | 21428375 |
| NCI-H460 | IC50 | = | 12490.0 | nM | 4.9 | Cytotoxicity against human NCI-H460 cells assessed as inhibition of cell prolife... | 24717154 |
| ASPC1 | IC50 | = | 14250.0 | nM | 4.85 | Cytotoxicity against human AsPC1 cells assessed as inhibition of cell proliferat... | 24717154 |
| NON-PROTEIN TARGET | IC50 | = | 15080.0 | nM | 4.82 | Cytotoxicity against mouse B16F10 cells assessed as inhibition of cell prolifera... | 24717154 |
| MDA-MB-231 | IC50 | = | 17450.0 | nM | 4.76 | Cytotoxicity against human MDA-MB-231 cells assessed as inhibition of cell proli... | 24717154 |
| SW-620 | IC50 | = | 22730.0 | nM | 4.64 | Cytotoxicity against human SW620 cells assessed as inhibition of cell proliferat... | 24717154 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36940608 | 10.1016/j.bmc.2023.117232 | Staphylococcus aureus | 5 |
| 9213587 | 10.1021/np970165u | Alternaria alternata | 4 |
| 9213587 | 10.1021/np970165u | Drechslera | 4 |
| 9213587 | 10.1021/np970165u | Fusarium oxysporum f. sp. vasinfectum | 4 |
| 21428375 | 10.1021/np200051j | HT-29 | 3 |
| 21428375 | 10.1021/np200051j | MCF7 | 1 |
| 21428375 | 10.1021/np200051j | MDA-MB-435 | 1 |
| 21428375 | 10.1021/np200051j | Transcription factor p65 | 1 |
| 24717154 | 10.1016/j.bmcl.2014.03.047 | NCI-H460 | 1 |
| 24717154 | 10.1016/j.bmcl.2014.03.047 | ASPC1 | 1 |
| 24717154 | 10.1016/j.bmcl.2014.03.047 | NON-PROTEIN TARGET | 1 |
| 24717154 | 10.1016/j.bmcl.2014.03.047 | MDA-MB-231 | 1 |
| 24717154 | 10.1016/j.bmcl.2014.03.047 | SW-620 | 1 |
| 24717154 | 10.1016/j.bmcl.2014.03.047 | No relevant target | 1 |
| 36940608 | 10.1016/j.bmc.2023.117232 | Escherichia coli | 1 |
| 36940608 | 10.1016/j.bmc.2023.117232 | Salmonella enteritidis | 1 |
Data from ChEMBL 36 via Core Engine