Compound Detail
CHEMBL509175
RORIDIN E Enter ChEMBL ID:
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CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@H]([C@@H](C)O)OCC/C(C)=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1
Basic Information
| ChEMBL ID | CHEMBL509175 |
| Name | RORIDIN E |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KEEQQEKLEZRLDS-FLGSVKSYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names
Molecular Properties
514.6
MW (Da)
3.34
ALogP
8
HBA
1
HBD
103.8
PSA (Ų)
0.32
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 10.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCC70 CHEMBL1075461 | IC50 | 10.7 | 10.7 | 0.0 | 1 |
| BT-549 CHEMBL614072 | IC50 | 10.7 | 10.7 | 0.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 10.52 | 10.52 | 0.0 | 1 |
| MDA-MB-468 CHEMBL614335 | IC50 | 10.3 | 10.3 | 0.1 | 1 |
| SW 1116 CHEMBL614942 | IC50 | 7.41 | 7.41 | 39.0 | 1 |
| K562 CHEMBL385 | IC50 | 6.27 | 6.27 | 540.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BT-549 | IC50 | = | 0.02 | nM | 10.7 | Cytotoxicity against human BT549 cells assessed as growth inhibition after 72 hr... | 30457333 |
| HCC70 | IC50 | = | 0.02 | nM | 10.7 | Cytotoxicity against human HCC70 cells assessed as growth inhibition after 72 hr... | 30457333 |
| MDA-MB-231 | IC50 | = | 0.03 | nM | 10.52 | Cytotoxicity against human MDA-MB-231 cells assessed as growth inhibition after ... | 30457333 |
| MDA-MB-468 | IC50 | = | 0.05 | nM | 10.3 | Cytotoxicity against human MDA-MB-468 cells assessed as growth inhibition after ... | 30457333 |
| SW 1116 | IC50 | = | 39.0 | nM | 7.41 | Cytotoxicity against human SW1116 cells by disk diffusion soft agar colony forma... | 31117520 |
| K562 | IC50 | = | 540.0 | nM | 6.27 | Cytotoxicity against human K562 cells by disk diffusion soft agar colony formati... | 31117520 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10075777 | 10.1021/np980323x | NON-PROTEIN TARGET | 1 |
| 31117520 | 10.1021/acs.jnatprod.8b01034 | SW 1116 | 1 |
| 31117520 | 10.1021/acs.jnatprod.8b01034 | K562 | 1 |
| 30457333 | 10.1021/acs.jnatprod.8b00823 | MDA-MB-468 | 1 |
| 30457333 | 10.1021/acs.jnatprod.8b00823 | MDA-MB-231 | 1 |
| 30457333 | 10.1021/acs.jnatprod.8b00823 | HCC70 | 1 |
| 30457333 | 10.1021/acs.jnatprod.8b00823 | BT-549 | 1 |
| 21907583 | 10.1016/j.bmc.2011.08.033 | A549 | 1 |
| 10075777 | 10.1021/np980323x | Vero | 1 |
| 11277768 | 10.1021/np000443g | HL-60 | 1 |
| 10075777 | 10.1021/np980323x | KB | 1 |
| 10075777 | 10.1021/np980323x | Plasmodium falciparum | 1 |
| 12027756 | 10.1021/np010449l | NON-PROTEIN TARGET | 1 |
| 8792624 | 10.1021/np9603232 | Candida albicans | 1 |
| 8792624 | 10.1021/np9603232 | Ascobolus | 1 |
| 8792624 | 10.1021/np9603232 | Sordaria fimicola | 1 |
| 11277768 | 10.1021/np000443g | L1210 | 1 |
Data from ChEMBL 36 via Core Engine