Compound Detail
CHEMBL4159192
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C=C(C)C(=O)O[C@H]1C[C@@]2(C)OC(=CC2=O)/C(C)=C\[C@H]2OC(=O)C(=C)[C@H]12
Basic Information
| ChEMBL ID | CHEMBL4159192 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RYBHZNMPMHOBAR-MFRWKCHVSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
344.4
MW (Da)
2.16
ALogP
6
HBA
0
HBD
78.9
PSA (Ų)
0.56
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.58
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 260.0 | nM | 6.58 | Cytotoxicity against human HT-29 cells after 72 hrs by MTS assay | 29350920 |
| HT-29 | IC50 | = | 260.0 | nM | 6.58 | Antiproliferative activity against human HT-29 cells assessed as reduction in ce... | 30830783 |
| EOL1 | IC50 | = | 1000.0 | nM | 6.0 | Cytotoxicity against human EOL-1 cells after 72 hrs by MTS assay | 29350920 |
| MOLM-13 | IC50 | = | 1100.0 | nM | 5.96 | Cytotoxicity against human MOLM13 cells after 72 hrs by MTS assay | 29350920 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29350920 | 10.1021/acs.jnatprod.7b01079 | MOLM-13 | 15 |
| 29350920 | 10.1021/acs.jnatprod.7b01079 | EOL1 | 15 |
| 29350920 | 10.1021/acs.jnatprod.7b01079 | Transcription factor p65 | 2 |
| 30145372 | 10.1016/j.ejmech.2018.08.033 | Dihydroorotate dehydrogenase (fumarate) | 2 |
| 29350920 | 10.1021/acs.jnatprod.7b01079 | HT-29 | 1 |
| 30145372 | 10.1016/j.ejmech.2018.08.033 | Trypanosoma cruzi | 1 |
| 30830783 | 10.1021/acs.jnatprod.9b00018 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine