Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1288984

RUBIYUNNANIN E
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[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(ccc4O)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N2C)N(C)C3=O)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1288984
Name RUBIYUNNANIN E
Phase Preclinical
Structure Type MOL
InChI Key TYSYMXAEZUPUSF-CDKRWXGESA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

830.9
MW (Da)
1.09
ALogP
11
HBA
6
HBD
244.4
PSA (Ų)
0.20
QED
3
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C42H50N6O12
MW 830.89
Aromatic Rings 3
Heavy Atoms 60
NP-Likeness 1.56

Activity Summary

IC50 10 meas. best 4.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 4.95 4.95 11250.0 2
B16
CHEMBL381
 IC50 4.65 4.65 22170.0 1
HepG2
CHEMBL395
 IC50 4.52 4.52 29970.0 1
HeLa
CHEMBL399
 IC50 4.48 4.48 33160.0 1
MDA-MB-231
CHEMBL400
 IC50 4.42 4.42 37580.0 1
DU-145
CHEMBL613508
 IC50 4.36 4.36 43730.0 1
A549
CHEMBL392
 IC50 4.34 4.34 45740.0 1
PC-3
CHEMBL390
 IC50 4.26 4.26 54760.0 1
U-251
CHEMBL615022
 IC50 4.25 4.25 56240.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 11250.0 nM 4.95 Inhibition of LPS-induced NO production in mouse RAW264.7 cells after 18 hrs 21044847
RAW264.7 IC50 = 11250.0 nM 4.95 Inhibition of NO production in Interferon gamma-stimulated mouse RAW264.7 cells ... 21044847
B16 IC50 = 22170.0 nM 4.65 Cytotoxicity against mouse B16 after 48 hrs by SRB assay 21044847
HepG2 IC50 = 29970.0 nM 4.52 Cytotoxicity against human HepG2 after 48 hrs by SRB assay 21044847
HeLa IC50 = 33160.0 nM 4.48 Cytotoxicity against human HeLa after 48 hrs by SRB assay 21044847
MDA-MB-231 IC50 = 37580.0 nM 4.42 Cytotoxicity against human MDA-MB-231 after 48 hrs by SRB assay 21044847
DU-145 IC50 = 43730.0 nM 4.36 Cytotoxicity against human DU145 after 48 hrs by SRB assay 21044847
A549 IC50 = 45740.0 nM 4.34 Cytotoxicity against human A549 after 48 hrs by SRB assay 21044847
PC-3 IC50 = 54760.0 nM 4.26 Cytotoxicity against human PC3 after 48 hrs by SRB assay 21044847
U-251 IC50 = 56240.0 nM 4.25 Cytotoxicity against human U251 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