Compound Detail
CHEMBL2022565
APRATOXIN S5 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 | CHEMBL2022565 |
| Name | APRATOXIN S5 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SHSVXUUTGUMFAP-AVHIWGKOSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
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 2 meas. best 6.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 6.95 | 6.77 | 112.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 112.0 | nM | 6.95 | Inhibition of VEGF-A secretion in human HCT116 cells after 12 hrs | 22081789 |
| HCT-116 | IC50 | = | 258.0 | nM | 6.59 | Cytotoxicity against human HCT116 cells after 48 hrs | 22081789 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22081789 | 10.1021/ml200176m | HCT-116 | 2 |
Data from ChEMBL 36 via Core Engine