Compound Detail
CHEMBL369741
CIRRHOPETALANTHRIN Enter ChEMBL ID:
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COc1cc(O)c(-c2c(O)cc(OC)c3c2ccc2cc(O)ccc23)c2c1-c1ccc(O)cc1CC2
Basic Information
| ChEMBL ID | CHEMBL369741 |
| Name | CIRRHOPETALANTHRIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LCCDZCVHGDFKNQ-UHFFFAOYSA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
480.5
MW (Da)
6.27
ALogP
6
HBA
4
HBD
99.4
PSA (Ų)
0.23
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.22
EC50 3 meas. best 5.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.22 | 6.135 | 600.0 | 2 |
| HCT-8 CHEMBL613510 | EC50 | 5.14 | 5.14 | 7300.0 | 1 |
| A549 CHEMBL392 | EC50 | 4.95 | 4.95 | 11200.0 | 1 |
| MCF7 CHEMBL387 | EC50 | 4.9 | 4.9 | 12500.0 | 1 |
| Beta tubulin CHEMBL3186 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
| BV-2 CHEMBL614781 | IC50 | 4.33 | 4.33 | 46800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 600.0 | nM | 6.22 | Antiinflammatory activity in human neutrophils assessed as inhibition of fMLP/CB... | 27525452 |
| NON-PROTEIN TARGET | IC50 | = | 900.0 | nM | 6.05 | Antiinflammatory activity in human neutrophils assessed as inhibition of FMLP/cy... | 27525452 |
| HCT-8 | EC50 | = | 7300.0 | nM | 5.14 | Cytotoxicity against human HCT8 cells after 3 days by sulforhodamine B assay | 19193043 |
| A549 | EC50 | = | 11200.0 | nM | 4.95 | Cytotoxicity against human A549 cells after 3 days by sulforhodamine B assay | 19193043 |
| MCF7 | EC50 | = | 12500.0 | nM | 4.9 | Cytotoxicity against human MCF7 cells after 3 days by sulforhodamine B assay | 19193043 |
| Beta tubulin | IC50 | = | 30000.0 | nM | 4.52 | Inhibition of tubulin polymerization interacting at the colchicine binding site. | 15686910 |
| BV-2 | IC50 | = | 46800.0 | nM | 4.33 | Antineuroinflammatory activity against mouse BV2 cells assessed as inhibition of... | 31415170 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29280630 | 10.1021/acs.jnatprod.7b00619 | Staphylococcus aureus | 3 |
| 27525452 | 10.1021/acs.jnatprod.6b00118 | NON-PROTEIN TARGET | 2 |
| 15686910 | 10.1016/j.bmcl.2004.12.026 | Beta tubulin | 1 |
| 19193043 | 10.1021/np800622a | A549 | 1 |
| 19193043 | 10.1021/np800622a | HCT-8 | 1 |
| 19193043 | 10.1021/np800622a | MCF7 | 1 |
| 31415170 | 10.1021/acs.jnatprod.9b00291 | BV-2 | 1 |
Data from ChEMBL 36 via Core Engine