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Compound Detail

CHEMBL1288983

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

Basic Information

ChEMBL ID CHEMBL1288983
Name RUBIYUNNANIN D
Phase Preclinical
Structure Type MOL
InChI Key ATLDLNZCKIPECG-XMPIZRASSA-N
13
Targets
14
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

800.9
MW (Da)
1.09
ALogP
10
HBA
6
HBD
235.2
PSA (Ų)
0.21
QED
2
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 C41H48N6O11
MW 800.87
Aromatic Rings 3
Heavy Atoms 58
NP-Likeness 1.59

Activity Summary

IC50 14 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 5.14 5.14 7220.0 2
PC-3
CHEMBL390
 IC50 4.99 4.99 10230.0 1
B16
CHEMBL381
 IC50 4.82 4.82 15280.0 1
HeLa
CHEMBL399
 IC50 4.82 4.82 15090.0 1
HepG2
CHEMBL395
 IC50 4.8 4.8 15780.0 1
MDA-MB-231
CHEMBL400
 IC50 4.8 4.8 15950.0 1
DU-145
CHEMBL613508
 IC50 4.8 4.8 15830.0 1
SMMC-7721
CHEMBL613831
 IC50 4.67 4.67 21280.0 1
U-251
CHEMBL615022
 IC50 4.58 4.58 26250.0 1
BGC-823
CHEMBL614526
 IC50 4.52 4.52 30340.0 1
Unchecked
CHEMBL612545
 IC50 4.46 4.46 35070.0 1
A549
CHEMBL392
 IC50 4.43 4.43 37170.0 1
Bel-7402
CHEMBL614279
 IC50 4.34 4.34 45990.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 7220.0 nM 5.14 Inhibition of LPS-induced NO production in mouse RAW264.7 cells after 18 hrs 21044847
RAW264.7 IC50 = 7220.0 nM 5.14 Inhibition of NO production in Interferon gamma-stimulated mouse RAW264.7 cells ... 21044847
PC-3 IC50 = 10230.0 nM 4.99 Cytotoxicity against human PC3 after 48 hrs by SRB assay 21044847
HeLa IC50 = 15090.0 nM 4.82 Cytotoxicity against human HeLa after 48 hrs by SRB assay 21044847
B16 IC50 = 15280.0 nM 4.82 Cytotoxicity against mouse B16 after 48 hrs by SRB assay 21044847
HepG2 IC50 = 15780.0 nM 4.8 Cytotoxicity against human HepG2 after 48 hrs by SRB assay 21044847
MDA-MB-231 IC50 = 15950.0 nM 4.8 Cytotoxicity against human MDA-MB-231 after 48 hrs by SRB assay 21044847
DU-145 IC50 = 15830.0 nM 4.8 Cytotoxicity against human DU145 after 48 hrs by SRB assay 21044847
SMMC-7721 IC50 = 21280.0 nM 4.67 Cytotoxicity against human SMMC7721 after 48 hrs by SRB assay 21044847
U-251 IC50 = 26250.0 nM 4.58 Cytotoxicity against human U251 after 48 hrs by SRB assay 21044847
BGC-823 IC50 = 30340.0 nM 4.52 Cytotoxicity against human BGC823 after 48 hrs by SRB assay 21044847
Unchecked IC50 = 35070.0 nM 4.46 Inhibition of NF-kappaB activity in TNF-alpha-induced human HEK293 cells after 3... 21044847
A549 IC50 = 37170.0 nM 4.43 Cytotoxicity against human A549 after 48 hrs by SRB assay 21044847
Bel-7402 IC50 = 45990.0 nM 4.34 Cytotoxicity against human Bel7402 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