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Compound Detail

CHEMBL1288982

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

Basic Information

ChEMBL ID CHEMBL1288982
Name RUBIYUNNANIN C
Phase Preclinical
Structure Type MOL
InChI Key LGZQUONMJBBEDW-DETZFJOKSA-N
12
Targets
13
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

828.9
MW (Da)
1.48
ALogP
11
HBA
4
HBD
213.2
PSA (Ų)
0.26
QED
2
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 C43H52N6O11
MW 828.92
Aromatic Rings 3
Heavy Atoms 60
NP-Likeness 1.42

Activity Summary

IC50 13 meas. best 6.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DU-145
CHEMBL613508
 IC50 6.17 6.17 670.0 1
U-251
CHEMBL615022
 IC50 6.12 6.12 760.0 1
BGC-823
CHEMBL614526
 IC50 6.06 6.06 870.0 1
A549
CHEMBL392
 IC50 6.03 6.03 940.0 1
PC-3
CHEMBL390
 IC50 6.0 6.0 1000.0 1
B16
CHEMBL381
 IC50 5.95 5.95 1120.0 1
MDA-MB-231
CHEMBL400
 IC50 5.82 5.82 1520.0 1
Bel-7402
CHEMBL614279
 IC50 5.71 5.71 1970.0 1
RAW264.7
CHEMBL612557
 IC50 5.29 5.29 5160.0 2
HeLa
CHEMBL399
 IC50 5.22 5.22 5970.0 1
HepG2
CHEMBL395
 IC50 5.11 5.11 7840.0 1
SMMC-7721
CHEMBL613831
 IC50 4.97 4.97 10690.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DU-145 IC50 = 670.0 nM 6.17 Cytotoxicity against human DU145 after 48 hrs by SRB assay 21044847
U-251 IC50 = 760.0 nM 6.12 Cytotoxicity against human U251 after 48 hrs by SRB assay 21044847
BGC-823 IC50 = 870.0 nM 6.06 Cytotoxicity against human BGC823 after 48 hrs by SRB assay 21044847
A549 IC50 = 940.0 nM 6.03 Cytotoxicity against human A549 after 48 hrs by SRB assay 21044847
PC-3 IC50 = 1000.0 nM 6.0 Cytotoxicity against human PC3 after 48 hrs by SRB assay 21044847
B16 IC50 = 1120.0 nM 5.95 Cytotoxicity against mouse B16 after 48 hrs by SRB assay 21044847
MDA-MB-231 IC50 = 1520.0 nM 5.82 Cytotoxicity against human MDA-MB-231 after 48 hrs by SRB assay 21044847
Bel-7402 IC50 = 1970.0 nM 5.71 Cytotoxicity against human Bel7402 after 48 hrs by SRB assay 21044847
RAW264.7 IC50 = 5160.0 nM 5.29 Inhibition of LPS-induced NO production in mouse RAW264.7 cells after 18 hrs 21044847
RAW264.7 IC50 = 5160.0 nM 5.29 Inhibition of NO production in Interferon gamma-stimulated mouse RAW264.7 cells ... 21044847
HeLa IC50 = 5970.0 nM 5.22 Cytotoxicity against human HeLa after 48 hrs by SRB assay 21044847
HepG2 IC50 = 7840.0 nM 5.11 Cytotoxicity against human HepG2 after 48 hrs by SRB assay 21044847
SMMC-7721 IC50 = 10690.0 nM 4.97 Cytotoxicity against human SMMC7721 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