Compound Detail
CHEMBL448616
Squamostatin-D Enter ChEMBL ID:
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CCCCCCCCCC[C@H](O)[C@@H]1CC[C@@H]([C@H](O)CC[C@@H](O)[C@@H]2CC[C@@H](CCCCCCCCCC3=C[C@@H](C)OC3=O)O2)O1
Basic Information
| ChEMBL ID | CHEMBL448616 |
| Name | Squamostatin-D |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VZEPVAAWZDUQLP-JOARZRRZSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
622.9
MW (Da)
7.86
ALogP
7
HBA
3
HBD
105.5
PSA (Ų)
0.07
QED
2
Ro5 Violations
25
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.85 | 8.06 | 1.4 | 2 |
| HeLa CHEMBL399 | IC50 | 7.42 | 7.42 | 38.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
| SGC-7901 CHEMBL614909 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.79 | 4.79 | 16190.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 1.4 | nM | 8.85 | Cytotoxicity against human A-5408 cells after 72 hrs by MTT assay | 19285863 |
| HeLa | IC50 | = | 38.0 | nM | 7.42 | Cytotoxicity against human HeLa cells after 72 hrs by MTT assay | 19285863 |
| MCF7 | IC50 | = | 45.0 | nM | 7.35 | Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay | 19285863 |
| NON-PROTEIN TARGET | IC50 | = | 54.0 | nM | 7.27 | Cytotoxicity against human SMMC-7541 cells after 72 hrs by MTT assay | 19285863 |
| SGC-7901 | IC50 | = | 180.0 | nM | 6.75 | Cytotoxicity against human SGC7901 cells after 72 hrs by MTT assay | 19285863 |
| A549 | IC50 | = | 16190.0 | nM | 4.79 | Cytotoxicity against taxol-resistant human A549 cells assessed as reduction in c... | 25582602 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19285863 | 10.1016/j.bmcl.2009.02.105 | NON-PROTEIN TARGET | 2 |
| 25582602 | 10.1016/j.bmcl.2014.12.088 | A549 | 2 |
| 19285863 | 10.1016/j.bmcl.2009.02.105 | HeLa | 1 |
| 19285863 | 10.1016/j.bmcl.2009.02.105 | SGC-7901 | 1 |
| 19285863 | 10.1016/j.bmcl.2009.02.105 | MCF7 | 1 |
| 22011319 | 10.1021/np200708q | A549 | 1 |
| 22011319 | 10.1021/np200708q | HeLa | 1 |
| 22011319 | 10.1021/np200708q | MCF7 | 1 |
| 22011319 | 10.1021/np200708q | HepG2 | 1 |
| 22011319 | 10.1021/np200708q | SMMC-7721 | 1 |
| 22011319 | 10.1021/np200708q | MKN-45 | 1 |
Data from ChEMBL 36 via Core Engine