Compound Detail
CHEMBL2022561
APRATOXIN S1 Enter ChEMBL ID:
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COc1ccc(C[C@@H]2NC(=O)/C(C)=C/[C@H]3CSC(=N3)[C@@H](C)[C@@H](O)C[C@H](C)C[C@@H](C(C)(C)C)OC(=O)[C@@H]3CCCN3C(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL2022561 |
| Name | APRATOXIN S1 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FYZCPQPERLJPGD-PWANGIIBSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
798.1
MW (Da)
4.25
ALogP
10
HBA
2
HBD
158.2
PSA (Ų)
0.43
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 7.68 | 7.055 | 20.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 20.7 | nM | 7.68 | Inhibition of VEGF-A secretion in human HCT116 cells after 12 hrs | 22081789 |
| HCT-116 | IC50 | = | 373.0 | nM | 6.43 | Cytotoxicity against human HCT116 cells after 48 hrs | 22081789 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22081789 | 10.1021/ml200176m | HCT-116 | 2 |
| 22081789 | 10.1021/ml200176m | Hepatocyte growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine