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Compound Detail

CHEMBL1288986

RUBIYUNNANIN G
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C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H]2Cc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(c3)Oc3ccc(cc3)C[C@@H](C(=O)N2C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1288986
Name RUBIYUNNANIN G
Phase Preclinical
Structure Type MOL
InChI Key UFHFLPHMMOIPGN-XIVIBABCSA-N
10
Targets
11
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

905.0
MW (Da)
-1.29
ALogP
14
HBA
8
HBD
277.1
PSA (Ų)
0.15
QED
3
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C45H56N6O14
MW 904.97
Aromatic Rings 3
Heavy Atoms 65
NP-Likeness 1.68

Activity Summary

IC50 11 meas. best 4.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 4.9 4.9 12640.0 2
B16
CHEMBL381
 IC50 4.59 4.59 25940.0 1
A549
CHEMBL392
 IC50 4.59 4.59 25950.0 1
HeLa
CHEMBL399
 IC50 4.5 4.5 32010.0 1
HepG2
CHEMBL395
 IC50 4.47 4.47 33660.0 1
DU-145
CHEMBL613508
 IC50 4.44 4.44 36290.0 1
BGC-823
CHEMBL614526
 IC50 4.44 4.44 36410.0 1
PC-3
CHEMBL390
 IC50 4.43 4.43 36820.0 1
MDA-MB-231
CHEMBL400
 IC50 4.41 4.41 39320.0 1
U-251
CHEMBL615022
 IC50 4.31 4.31 48610.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 12640.0 nM 4.9 Inhibition of LPS-induced NO production in mouse RAW264.7 cells after 18 hrs 21044847
RAW264.7 IC50 = 12640.0 nM 4.9 Inhibition of NO production in Interferon gamma-stimulated mouse RAW264.7 cells ... 21044847
A549 IC50 = 25950.0 nM 4.59 Cytotoxicity against human A549 after 48 hrs by SRB assay 21044847
B16 IC50 = 25940.0 nM 4.59 Cytotoxicity against mouse B16 after 48 hrs by SRB assay 21044847
HeLa IC50 = 32010.0 nM 4.5 Cytotoxicity against human HeLa after 48 hrs by SRB assay 21044847
HepG2 IC50 = 33660.0 nM 4.47 Cytotoxicity against human HepG2 after 48 hrs by SRB assay 21044847
DU-145 IC50 = 36290.0 nM 4.44 Cytotoxicity against human DU145 after 48 hrs by SRB assay 21044847
BGC-823 IC50 = 36410.0 nM 4.44 Cytotoxicity against human BGC823 after 48 hrs by SRB assay 21044847
PC-3 IC50 = 36820.0 nM 4.43 Cytotoxicity against human PC3 after 48 hrs by SRB assay 21044847
MDA-MB-231 IC50 = 39320.0 nM 4.41 Cytotoxicity against human MDA-MB-231 after 48 hrs by SRB assay 21044847
U-251 IC50 = 48610.0 nM 4.31 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