Compound Detail
CHEMBL578357
SCHISANTHERIN C Enter ChEMBL ID:
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C/C=C(\C)C(=O)O[C@H]1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2O)OCO3)C[C@H](C)[C@]1(C)O
Basic Information
| ChEMBL ID | CHEMBL578357 |
| Name | SCHISANTHERIN C |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BYZKFKFGPLUFIH-QHWVUYPCSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
500.5
MW (Da)
4.31
ALogP
9
HBA
2
HBD
112.9
PSA (Ų)
0.46
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 5.25 | 5.25 | 5600.0 | 1 |
| HCT-15 CHEMBL612263 | IC50 | 5.25 | 5.25 | 5600.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.95 | 4.95 | 11300.0 | 1 |
| SNU-638 CHEMBL614935 | IC50 | 4.82 | 4.82 | 15300.0 | 1 |
| SK-HEP1 CHEMBL614912 | IC50 | 4.7 | 4.7 | 19900.0 | 1 |
| T47D CHEMBL614361 | IC50 | 4.58 | 4.58 | 26100.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.47 | 4.47 | 33500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-15 | IC50 | = | 5600.0 | nM | 5.25 | Antiproliferative activity against human HCT15 cells after 72 hrs by SRB assay | 18063366 |
| A549 | IC50 | = | 5600.0 | nM | 5.25 | Antiproliferative activity against human A549 cells after 72 hrs by SRB assay | 18063366 |
| K562 | IC50 | = | 11300.0 | nM | 4.95 | Antiproliferative activity against human K562 cells after 72 hrs by MTT assay | 18063366 |
| SNU-638 | IC50 | = | 15300.0 | nM | 4.82 | Antiproliferative activity against human SNU638 cells after 72 hrs by SRB assay | 18063366 |
| SK-HEP1 | IC50 | = | 19900.0 | nM | 4.7 | Antiproliferative activity against human SK-HEP1 cells after 72 hrs by SRB assay | 18063366 |
| T47D | IC50 | = | 26100.0 | nM | 4.58 | Antiproliferative activity against human T47D cells after 72 hrs by SRB assay | 18063366 |
| MDA-MB-231 | IC50 | = | 33500.0 | nM | 4.47 | Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by SRB as... | 18063366 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18063366 | 10.1016/j.bmcl.2007.11.082 | A549 | 27 |
| 19640714 | 10.1016/j.bmcl.2009.07.078 | Hepatitis B virus | 4 |
| 19640714 | 10.1016/j.bmcl.2009.07.078 | ADMET | 2 |
| 18063366 | 10.1016/j.bmcl.2007.11.082 | MDA-MB-231 | 1 |
| 18063366 | 10.1016/j.bmcl.2007.11.082 | SK-HEP1 | 1 |
| 18063366 | 10.1016/j.bmcl.2007.11.082 | SNU-638 | 1 |
| 18063366 | 10.1016/j.bmcl.2007.11.082 | T47D | 1 |
| 18063366 | 10.1016/j.bmcl.2007.11.082 | HCT-15 | 1 |
| 18063366 | 10.1016/j.bmcl.2007.11.082 | K562 | 1 |
| 18063366 | 10.1016/j.bmcl.2007.11.082 | Unchecked | 1 |
| 24018191 | 10.1016/j.bmcl.2013.08.065 | HEK293 | 1 |
| 25302569 | 10.1021/np500521v | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine