Compound Detail
CHEMBL4591115
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C=C1C(=O)O[C@H]2[C@H]1CC/C(C(=O)OCCOCCOCCOC(=O)/C1=C/CC[C@@]3(C)O[C@H]3[C@H]3OC(=O)C(=C)[C@@H]3CC1)=C\CC[C@@]1(C)O[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL4591115 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OVYRDRDOTZHHTI-CPLYJULGSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
670.8
MW (Da)
3.62
ALogP
12
HBA
0
HBD
148.7
PSA (Ų)
0.10
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C6 CHEMBL614657 | IC50 | 5.8 | 5.8 | 1590.0 | 1 |
| U-118-MG CHEMBL1075602 | IC50 | 5.54 | 5.54 | 2870.0 | 1 |
| U-87 MG CHEMBL614247 | IC50 | 5.51 | 5.51 | 3090.0 | 1 |
| NIH3T3 CHEMBL614822 | IC50 | 5.11 | 5.11 | 7860.0 | 1 |
| U-251 CHEMBL615022 | IC50 | 5.02 | 5.02 | 9590.0 | 1 |
| SF-126 CHEMBL614905 | IC50 | 4.99 | 4.99 | 10180.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.98 | 4.98 | 10450.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C6 | IC50 | = | 1590.0 | nM | 5.8 | Antiproliferative activity against rat C6 cells assessed as reduction in cell vi... | 31977207 |
| U-118-MG | IC50 | = | 2870.0 | nM | 5.54 | Antiproliferative activity against human U118MG cells assessed as reduction in c... | 31977207 |
| U-87 MG | IC50 | = | 3090.0 | nM | 5.51 | Antiproliferative activity against human U87 cells assessed as reduction in cell... | 31977207 |
| NIH3T3 | IC50 | = | 7860.0 | nM | 5.11 | Cytotoxicity against mouse 3T3 cells assessed as reduction in cell viability aft... | 31977207 |
| U-251 | IC50 | = | 9590.0 | nM | 5.02 | Antiproliferative activity against human U251 cells assessed as reduction in cel... | 31977207 |
| SF-126 | IC50 | = | 10180.0 | nM | 4.99 | Antiproliferative activity against human SF126 cells assessed as reduction in ce... | 31977207 |
| Unchecked | IC50 | = | 10450.0 | nM | 4.98 | Antiproliferative activity against human SHG44 cells assessed as reduction in ce... | 31977207 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31977207 | 10.1021/acs.jmedchem.9b01328 | Pyruvate kinase PKM | 2 |
| 31977207 | 10.1021/acs.jmedchem.9b01328 | U-87 MG | 1 |
| 31977207 | 10.1021/acs.jmedchem.9b01328 | U-118-MG | 1 |
| 31977207 | 10.1021/acs.jmedchem.9b01328 | SF-126 | 1 |
| 31977207 | 10.1021/acs.jmedchem.9b01328 | Unchecked | 1 |
| 31977207 | 10.1021/acs.jmedchem.9b01328 | U-251 | 1 |
| 31977207 | 10.1021/acs.jmedchem.9b01328 | C6 | 1 |
| 31977207 | 10.1021/acs.jmedchem.9b01328 | NIH3T3 | 1 |
Data from ChEMBL 36 via Core Engine