Compound Detail
CHEMBL3126418
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CC(/C=C/C(C)=C/[C@@H]1Cc2nc(cs2)CCCCC(=O)O[C@@H](C)C/C(C)=C/C=C\C(=O)O1)=C\CN1CCCC1
Basic Information
| ChEMBL ID | CHEMBL3126418 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UAFBHVRWQHSVGB-JIVCAAOKSA-N |
4
Targets
5
Activities
1
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
552.8
MW (Da)
6.69
ALogP
7
HBA
0
HBD
68.7
PSA (Ų)
0.30
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| SK-MEL-2 CHEMBL614917 | IC50 | 7.57 | 7.19 | 27.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.26 | 7.26 | 54.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 3.87 | hr | - |
| T1/2 | 14.8 | hr | - |
| T1/2 | 11.7 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 23.0 | nM | 7.64 | Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay | 24359706 |
| NON-PROTEIN TARGET | IC50 | = | 25.0 | nM | 7.6 | Antiproliferative activity against human Jurkat T cells after 72 hrs by MTT assa... | 24359706 |
| SK-MEL-2 | IC50 | = | 27.0 | nM | 7.57 | Antiproliferative activity against human SK-MEL-2 cells after 72 hrs by MTT assa... | 24359706 |
| Unchecked | IC50 | = | 54.8 | nM | 7.26 | Binding affinity to eIF4A1/2 in rabbit reticulocyte lysate assessed as inhibitio... | 24359706 |
| SK-MEL-2 | IC50 | = | 154.0 | nM | 6.81 | Antiproliferative activity against human SK-MEL-2 cells after 72 hrs by MTT assa... | 24359706 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24359706 | 10.1016/j.bmc.2013.11.046 | ADMET | 5 |
| 24359706 | 10.1016/j.bmc.2013.11.046 | SK-MEL-2 | 3 |
| 24359706 | 10.1016/j.bmc.2013.11.046 | No relevant target | 2 |
| 24359706 | 10.1016/j.bmc.2013.11.046 | Unchecked | 2 |
| 24359706 | 10.1016/j.bmc.2013.11.046 | MEF | 1 |
| 24359706 | 10.1016/j.bmc.2013.11.046 | HeLa | 1 |
| 24359706 | 10.1016/j.bmc.2013.11.046 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine