Compound Detail
CHEMBL4166855
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C=C1/C=C/C(=O)N(C)CC(=O)N[C@@H](CC(=O)OC)C(=O)O[C@@H]([C@H](C)CCCCCCCCCCCC(C)C)[C@H](C)C(=O)N1
Basic Information
| ChEMBL ID | CHEMBL4166855 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZPKWONYZWNBIPX-XXDOWBPBSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
605.8
MW (Da)
4.82
ALogP
7
HBA
2
HBD
131.1
PSA (Ų)
0.20
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PANC-1 CHEMBL614139 | IC50 | 7.32 | 7.14 | 48.0 | 2 |
| PaTu 8988t CHEMBL4296488 | IC50 | 7.14 | 6.79 | 73.0 | 2 |
| ASPC1 CHEMBL612588 | IC50 | 6.44 | 6.33 | 360.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PANC-1 | IC50 | = | 48.0 | nM | 7.32 | Cytotoxicity against human PANC1 cells after 72 hrs under hypoxic condition by M... | 29656202 |
| PaTu 8988t | IC50 | = | 73.0 | nM | 7.14 | Cytotoxicity against human PA-TU-8988T cells after 72 hrs under hypoxic conditio... | 29656202 |
| PANC-1 | IC50 | = | 110.0 | nM | 6.96 | Cytotoxicity against human PANC1 cells after 72 hrs under normoxic condition by ... | 29656202 |
| ASPC1 | IC50 | = | 360.0 | nM | 6.44 | Cytotoxicity against human Aspc-1 cells after 72 hrs under normoxic condition by... | 29656202 |
| PaTu 8988t | IC50 | = | 360.0 | nM | 6.44 | Cytotoxicity against human PA-TU-8988T cells after 72 hrs under normoxic conditi... | 29656202 |
| ASPC1 | IC50 | = | 600.0 | nM | 6.22 | Cytotoxicity against human Aspc-1 cells after 72 hrs under hypoxic condition by ... | 29656202 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29656202 | 10.1016/j.ejmech.2018.03.078 | PANC-1 | 4 |
| 29656202 | 10.1016/j.ejmech.2018.03.078 | ASPC1 | 3 |
| 29656202 | 10.1016/j.ejmech.2018.03.078 | PaTu 8988t | 3 |
Data from ChEMBL 36 via Core Engine