Compound Detail
CHEMBL4207002
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C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](OC(=O)CCCc2ccc(N(CCCl)CCCl)cc2)/C=C/C(=O)O1
Basic Information
| ChEMBL ID | CHEMBL4207002 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JPQVUQUOYSKBKT-LKYPHMJISA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
566.6
MW (Da)
5.82
ALogP
6
HBA
1
HBD
76.1
PSA (Ų)
0.22
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PC-3 CHEMBL390 | IC50 | 5.86 | 5.86 | 1370.0 | 1 |
| Bel-7402 CHEMBL614279 | IC50 | 5.71 | 5.71 | 1930.0 | 1 |
| Bel7402/5-FU CHEMBL4483230 | IC50 | 5.08 | 5.08 | 8350.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 4.9 | 4.9 | 12550.0 | 1 |
| L02 CHEMBL4296457 | IC50 | 4.53 | 4.53 | 29580.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PC-3 | IC50 | = | 1370.0 | nM | 5.86 | Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay | 29524728 |
| Bel-7402 | IC50 | = | 1930.0 | nM | 5.71 | Antiproliferative activity against human Bel7402 cells after 72 hrs by MTT assay | 29524728 |
| Bel7402/5-FU | IC50 | = | 8350.0 | nM | 5.08 | Antiproliferative activity against human Bel7402/5-FU cells after 72 hrs by MTT ... | 29524728 |
| HL-60 | IC50 | = | 12550.0 | nM | 4.9 | Antiproliferative activity against human HL60 cells after 72 hrs by MTT assay | 29524728 |
| L02 | IC50 | = | 29580.0 | nM | 4.53 | Antiproliferative activity against human LO2 cells after 72 hrs by MTT assay | 29524728 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29524728 | 10.1016/j.ejmech.2018.02.088 | PC-3 | 1 |
| 29524728 | 10.1016/j.ejmech.2018.02.088 | HL-60 | 1 |
| 29524728 | 10.1016/j.ejmech.2018.02.088 | Bel-7402 | 1 |
| 29524728 | 10.1016/j.ejmech.2018.02.088 | Bel7402/5-FU | 1 |
| 29524728 | 10.1016/j.ejmech.2018.02.088 | L02 | 1 |
| 29524728 | 10.1016/j.ejmech.2018.02.088 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine