Compound Detail
CHEMBL1288987
RUBIYUNNANIN H Enter ChEMBL ID:
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COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(ccc4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)N(C)C3=O)cc1
Basic Information
| ChEMBL ID | CHEMBL1288987 |
| Name | RUBIYUNNANIN H |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZDSCVBHZIXKZSG-DMUSRQITSA-N |
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
935.0
MW (Da)
-1.49
ALogP
15
HBA
8
HBD
286.3
PSA (Ų)
0.14
QED
3
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 4.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAW264.7 CHEMBL612557 | IC50 | 4.9 | 4.9 | 12680.0 | 2 |
| B16 CHEMBL381 | IC50 | 4.53 | 4.53 | 29240.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.48 | 4.48 | 32820.0 | 1 |
| SMMC-7721 CHEMBL613831 | IC50 | 4.44 | 4.44 | 35970.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.38 | 4.38 | 41350.0 | 1 |
| U-251 CHEMBL615022 | IC50 | 4.37 | 4.37 | 42310.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.32 | 4.32 | 48170.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAW264.7 | IC50 | = | 12680.0 | nM | 4.9 | Inhibition of LPS-induced NO production in mouse RAW264.7 cells after 18 hrs | 21044847 |
| RAW264.7 | IC50 | = | 12680.0 | nM | 4.9 | Inhibition of NO production in Interferon gamma-stimulated mouse RAW264.7 cells ... | 21044847 |
| B16 | IC50 | = | 29240.0 | nM | 4.53 | Cytotoxicity against mouse B16 after 48 hrs by SRB assay | 21044847 |
| A549 | IC50 | = | 32820.0 | nM | 4.48 | Cytotoxicity against human A549 after 48 hrs by SRB assay | 21044847 |
| SMMC-7721 | IC50 | = | 35970.0 | nM | 4.44 | Cytotoxicity against human SMMC7721 after 48 hrs by SRB assay | 21044847 |
| HepG2 | IC50 | = | 41350.0 | nM | 4.38 | Cytotoxicity against human HepG2 after 48 hrs by SRB assay | 21044847 |
| U-251 | IC50 | = | 42310.0 | nM | 4.37 | Cytotoxicity against human U251 after 48 hrs by SRB assay | 21044847 |
| HeLa | IC50 | = | 48170.0 | nM | 4.32 | Cytotoxicity against human HeLa after 48 hrs by SRB assay | 21044847 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21044847 | 10.1016/j.bmc.2010.10.019 | RAW264.7 | 2 |
| 21044847 | 10.1016/j.bmc.2010.10.019 | HepG2 | 1 |
| 21044847 | 10.1016/j.bmc.2010.10.019 | Bel-7402 | 1 |
| 21044847 | 10.1016/j.bmc.2010.10.019 | SMMC-7721 | 1 |
| 21044847 | 10.1016/j.bmc.2010.10.019 | MDA-MB-231 | 1 |
| 21044847 | 10.1016/j.bmc.2010.10.019 | DU-145 | 1 |
| 21044847 | 10.1016/j.bmc.2010.10.019 | PC-3 | 1 |
| 21044847 | 10.1016/j.bmc.2010.10.019 | A549 | 1 |
| 21044847 | 10.1016/j.bmc.2010.10.019 | BGC-823 | 1 |
| 21044847 | 10.1016/j.bmc.2010.10.019 | HeLa | 1 |
| 21044847 | 10.1016/j.bmc.2010.10.019 | U-251 | 1 |
| 21044847 | 10.1016/j.bmc.2010.10.019 | B16 | 1 |
| 21044847 | 10.1016/j.bmc.2010.10.019 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine