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Compound Detail

CHEMBL1288990

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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[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)N(C)C3=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1288990
Phase Preclinical
Structure Type MOL
InChI Key UYXWCWJRGWWTGU-BZILMZMLSA-N
13
Targets
14
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

919.0
MW (Da)
-0.98
ALogP
14
HBA
7
HBD
266.1
PSA (Ų)
0.16
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 C46H58N6O14
MW 919.00
Aromatic Rings 3
Heavy Atoms 66
NP-Likeness 1.57

Activity Summary

IC50 14 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 6.5 6.5 320.0 2
Unchecked
CHEMBL612545
 IC50 5.93 5.93 1180.0 1
B16
CHEMBL381
 IC50 5.85 5.85 1400.0 1
A549
CHEMBL392
 IC50 5.74 5.74 1820.0 1
DU-145
CHEMBL613508
 IC50 5.54 5.54 2880.0 1
BGC-823
CHEMBL614526
 IC50 5.43 5.43 3710.0 1
HeLa
CHEMBL399
 IC50 5.29 5.29 5180.0 1
MDA-MB-231
CHEMBL400
 IC50 5.22 5.22 5970.0 1
PC-3
CHEMBL390
 IC50 5.18 5.18 6550.0 1
Bel-7402
CHEMBL614279
 IC50 5.13 5.13 7490.0 1
HepG2
CHEMBL395
 IC50 5.06 5.06 8680.0 1
SMMC-7721
CHEMBL613831
 IC50 5.05 5.05 8820.0 1
U-251
CHEMBL615022
 IC50 5.0 5.0 10030.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 320.0 nM 6.5 Inhibition of LPS-induced NO production in mouse RAW264.7 cells after 18 hrs 21044847
RAW264.7 IC50 = 320.0 nM 6.5 Inhibition of NO production in Interferon gamma-stimulated mouse RAW264.7 cells ... 21044847
Unchecked IC50 = 1180.0 nM 5.93 Inhibition of NF-kappaB activity in TNF-alpha-induced human HEK293 cells after 3... 21044847
B16 IC50 = 1400.0 nM 5.85 Cytotoxicity against mouse B16 after 48 hrs by SRB assay 21044847
A549 IC50 = 1820.0 nM 5.74 Cytotoxicity against human A549 after 48 hrs by SRB assay 21044847
DU-145 IC50 = 2880.0 nM 5.54 Cytotoxicity against human DU145 after 48 hrs by SRB assay 21044847
BGC-823 IC50 = 3710.0 nM 5.43 Cytotoxicity against human BGC823 after 48 hrs by SRB assay 21044847
HeLa IC50 = 5180.0 nM 5.29 Cytotoxicity against human HeLa after 48 hrs by SRB assay 21044847
MDA-MB-231 IC50 = 5970.0 nM 5.22 Cytotoxicity against human MDA-MB-231 after 48 hrs by SRB assay 21044847
PC-3 IC50 = 6550.0 nM 5.18 Cytotoxicity against human PC3 after 48 hrs by SRB assay 21044847
Bel-7402 IC50 = 7490.0 nM 5.13 Cytotoxicity against human Bel7402 after 48 hrs by SRB assay 21044847
HepG2 IC50 = 8680.0 nM 5.06 Cytotoxicity against human HepG2 after 48 hrs by SRB assay 21044847
SMMC-7721 IC50 = 8820.0 nM 5.05 Cytotoxicity against human SMMC7721 after 48 hrs by SRB assay 21044847
U-251 IC50 = 10030.0 nM 5.0 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