Compound Detail
CHEMBL468454
ROCAGLAOL Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)C[C@H]3c2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL468454 |
| Name | ROCAGLAOL |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RRVZOJQBRVGMMK-HCBGRYSISA-N |
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
434.5
MW (Da)
3.74
ALogP
6
HBA
2
HBD
77.4
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KB CHEMBL398 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 8.4 | 8.4 | 4.0 | 2 |
| HCT-116 CHEMBL394 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| HCT-15 CHEMBL612263 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.3 | 6.3 | 499.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KB | IC50 | = | 2.0 | nM | 8.7 | Cytotoxicity against human KB cells after 72 hrs by MTS assay | 19655762 |
| HL-60 | IC50 | = | 3.0 | nM | 8.52 | Cytotoxicity against human HL60 cells after 72 hrs by MTS assay | 19655762 |
| MCF7 | IC50 | = | 4.0 | nM | 8.4 | Cytotoxicity against human MCF7 cells after 72 hrs by MTS assay | 19655762 |
| MCF7 | IC50 | = | 4.0 | nM | 8.4 | Cytotoxicity against human MCF7 cells expressing P-glycoprotein after 72 hrs by ... | 19655762 |
| HCT-116 | IC50 | = | 6.0 | nM | 8.22 | Cytotoxicity against human HCT116 cells after 72 hrs by MTS assay | 19655762 |
| HCT-15 | IC50 | = | 6.0 | nM | 8.22 | Cytotoxicity against human HCT15 cells after 72 hrs by MTS assay | 19655762 |
| HepG2 | IC50 | = | 70.0 | nM | 7.16 | Cytotoxicity against human HepG2 cells after 72 hrs by MTS assay | 19655762 |
| Unchecked | IC50 | = | 499.0 | nM | 6.3 | Inhibition of NF-kappaB activation | 19726185 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19655762 | 10.1021/jm900365v | HL-60 | 9 |
| 8759160 | 10.1021/np960346g | NRK | 8 |
| 10775404 | 10.1021/jf990509h | Alternaria citri | 4 |
| 8759160 | 10.1021/np960346g | NIH3T3 | 3 |
| 10775404 | 10.1021/jf990509h | Pyricularia grisea | 3 |
| 10775404 | 10.1021/jf990509h | Fusarium avenaceum | 3 |
| 19655762 | 10.1021/jm900365v | MCF7 | 2 |
| 19655762 | 10.1021/jm900365v | HepG2 | 2 |
| 19655762 | 10.1021/jm900365v | HCT-15 | 1 |
| 23301897 | 10.1021/np3007588 | HT-29 | 1 |
| 23301897 | 10.1021/np3007588 | Transcription factor p65 | 1 |
| 19726185 | 10.1016/j.bmcl.2009.08.021 | Unchecked | 1 |
| 19655762 | 10.1021/jm900365v | Unchecked | 1 |
| 19655762 | 10.1021/jm900365v | H9c2 | 1 |
| 19655762 | 10.1021/jm900365v | ATP-dependent translocase ABCB1 | 1 |
| 10785416 | 10.1021/np990454d | WEHI-164 | 1 |
| 19655762 | 10.1021/jm900365v | HCT-116 | 1 |
| 19655762 | 10.1021/jm900365v | KB | 1 |
| 8759160 | 10.1021/np960346g | ADMET | 1 |
| 10785416 | 10.1021/np990454d | P388 | 1 |
Data from ChEMBL 36 via Core Engine