Compound Detail
CHEMBL4163572
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C=C1/C=C/C(=O)N(C)CC(=O)O[C@@H](CCCCCCCCCCCCC)[C@H](C)C(=O)[C@](C)(O)C(=O)NCC(=O)N1
Basic Information
| ChEMBL ID | CHEMBL4163572 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JRGSONPJAHDIGK-WBPJKTCNSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
563.7
MW (Da)
3.33
ALogP
7
HBA
3
HBD
142.1
PSA (Ų)
0.19
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PANC-1 CHEMBL614139 | IC50 | 7.82 | 7.005 | 15.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PANC-1 | IC50 | = | 15.0 | nM | 7.82 | Cytotoxicity against human PANC1 cells after 72 hrs under hypoxic condition by M... | 29656202 |
| PANC-1 | IC50 | = | 650.0 | nM | 6.19 | Cytotoxicity against human PANC1 cells after 72 hrs under normoxic condition by ... | 29656202 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29656202 | 10.1016/j.ejmech.2018.03.078 | PANC-1 | 3 |
Data from ChEMBL 36 via Core Engine