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Compound Detail

CHEMBL1288991

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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](CO)C(=O)N2C)N(C)C3=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1288991
Phase Preclinical
Structure Type MOL
InChI Key FAHSQQJARZIARU-UZNTZRCOSA-N
12
Targets
13
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

935.0
MW (Da)
-2.01
ALogP
15
HBA
8
HBD
286.3
PSA (Ų)
0.13
QED
3
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C46H58N6O15
MW 935.00
Aromatic Rings 3
Heavy Atoms 67
NP-Likeness 1.73

Activity Summary

IC50 13 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 5.7 5.7 1990.0 2
B16
CHEMBL381
 IC50 5.54 5.54 2890.0 1
HeLa
CHEMBL399
 IC50 5.45 5.45 3520.0 1
A549
CHEMBL392
 IC50 5.3 5.3 5020.0 1
BGC-823
CHEMBL614526
 IC50 5.16 5.16 6910.0 1
U-251
CHEMBL615022
 IC50 5.09 5.09 8200.0 1
MDA-MB-231
CHEMBL400
 IC50 5.07 5.07 8570.0 1
DU-145
CHEMBL613508
 IC50 4.97 4.97 10650.0 1
Bel-7402
CHEMBL614279
 IC50 4.94 4.94 11450.0 1
HepG2
CHEMBL395
 IC50 4.89 4.89 12760.0 1
SMMC-7721
CHEMBL613831
 IC50 4.89 4.89 12970.0 1
PC-3
CHEMBL390
 IC50 4.84 4.84 14400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 1990.0 nM 5.7 Inhibition of LPS-induced NO production in mouse RAW264.7 cells after 18 hrs 21044847
RAW264.7 IC50 = 1990.0 nM 5.7 Inhibition of NO production in Interferon gamma-stimulated mouse RAW264.7 cells ... 21044847
B16 IC50 = 2890.0 nM 5.54 Cytotoxicity against mouse B16 after 48 hrs by SRB assay 21044847
HeLa IC50 = 3520.0 nM 5.45 Cytotoxicity against human HeLa after 48 hrs by SRB assay 21044847
A549 IC50 = 5020.0 nM 5.3 Cytotoxicity against human A549 after 48 hrs by SRB assay 21044847
BGC-823 IC50 = 6910.0 nM 5.16 Cytotoxicity against human BGC823 after 48 hrs by SRB assay 21044847
U-251 IC50 = 8200.0 nM 5.09 Cytotoxicity against human U251 after 48 hrs by SRB assay 21044847
MDA-MB-231 IC50 = 8570.0 nM 5.07 Cytotoxicity against human MDA-MB-231 after 48 hrs by SRB assay 21044847
DU-145 IC50 = 10650.0 nM 4.97 Cytotoxicity against human DU145 after 48 hrs by SRB assay 21044847
Bel-7402 IC50 = 11450.0 nM 4.94 Cytotoxicity against human Bel7402 after 48 hrs by SRB assay 21044847
HepG2 IC50 = 12760.0 nM 4.89 Cytotoxicity against human HepG2 after 48 hrs by SRB assay 21044847
SMMC-7721 IC50 = 12970.0 nM 4.89 Cytotoxicity against human SMMC7721 after 48 hrs by SRB assay 21044847
PC-3 IC50 = 14400.0 nM 4.84 Cytotoxicity against human PC3 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