Compound Detail
CHEMBL2022564
APRATOXIN S4 Enter ChEMBL ID:
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CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)O[C@H](C(C)(C)C)C[C@@H](C)C[C@H](O)[C@H](C)C2=N[C@@H](CCC(=O)N[C@@H](Cc3ccc(OC)cc3)C(=O)N(C)[C@@H](C)C(=O)N1C)CS2
Basic Information
| ChEMBL ID | CHEMBL2022564 |
| Name | APRATOXIN S4 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SHSVXUUTGUMFAP-UOZKOTSUSA-N |
2
Targets
4
Activities
1
Assay Types
3
PK Parameters
8
Publications
0
Known Names
Molecular Properties
828.1
MW (Da)
5.11
ALogP
10
HBA
2
HBD
158.2
PSA (Ų)
0.39
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 9.51 | 9.1 | 0.3 | 3 |
| Vascular endothelial growth factor A, long form CHEMBL1783 | IC50 | 9.49 | 9.49 | 0.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 24.0 | hr | - |
| T1/2 | 24.0 | hr | - |
| T1/2 | 0.08333 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 0.308 | nM | 9.51 | Inhibition of VEGF-A secretion in human HCT116 cells after 12 hrs | 22081789 |
| Vascular endothelial growth factor A, long form | IC50 | = | 0.32 | nM | 9.49 | Inhibition of VEGF-A production in human HCT116 cells after 12 hrs by alphaLISA ... | 24660812 |
| HCT-116 | IC50 | = | 1.14 | nM | 8.94 | Cytotoxicity against human HCT116 cells after 48 hrs | 22081789 |
| HCT-116 | IC50 | = | 1.43 | nM | 8.85 | Antiproliferative activity against human HCT116 cells after 48 hrs by MTT assay | 24660812 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24660812 | 10.1021/jm4019965 | Liver | 13 |
| 22081789 | 10.1021/ml200176m | HCT-116 | 12 |
| 22081789 | 10.1021/ml200176m | Mus musculus | 11 |
| 24660812 | 10.1021/jm4019965 | HCT-116 | 3 |
| 22081789 | 10.1021/ml200176m | Unchecked | 2 |
| 24660812 | 10.1021/jm4019965 | No relevant target | 2 |
| 24660812 | 10.1021/jm4019965 | Vascular endothelial growth factor A, long form | 1 |
| 24660812 | 10.1021/jm4019965 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine