Compound Detail
CHEMBL2022563
APRATOXIN S3 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](/C=C(\C)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N1C)CS2
Basic Information
| ChEMBL ID | CHEMBL2022563 |
| Name | APRATOXIN S3 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KNIKGYPZQJAUPQ-LBSJJNOESA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
734.0
MW (Da)
4.05
ALogP
9
HBA
2
HBD
148.9
PSA (Ų)
0.40
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 6.47 | 6.12 | 340.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 340.0 | nM | 6.47 | Inhibition of VEGF-A secretion in human HCT116 cells after 12 hrs | 22081789 |
| HCT-116 | IC50 | = | 1700.0 | nM | 5.77 | 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