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Compound Detail

CHEMBL1288988

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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[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 CHEMBL1288988
Phase Preclinical
Structure Type MOL
InChI Key JZVJCTVXALSTOA-XMPIZRASSA-N
13
Targets
14
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

772.9
MW (Da)
0.52
ALogP
10
HBA
5
HBD
207.2
PSA (Ų)
0.25
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C40H48N6O10
MW 772.86
Aromatic Rings 3
Heavy Atoms 56
NP-Likeness 1.65

Activity Summary

IC50 14 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-231
CHEMBL400
 IC50 6.8 6.8 160.0 1
B16
CHEMBL381
 IC50 6.66 6.66 220.0 1
RAW264.7
CHEMBL612557
 IC50 6.6 6.6 250.0 2
BGC-823
CHEMBL614526
 IC50 6.41 6.41 390.0 1
A549
CHEMBL392
 IC50 6.38 6.38 420.0 1
DU-145
CHEMBL613508
 IC50 6.23 6.23 590.0 1
PC-3
CHEMBL390
 IC50 6.1 6.1 800.0 1
HeLa
CHEMBL399
 IC50 6.04 6.04 910.0 1
HepG2
CHEMBL395
 IC50 6.0 6.0 1010.0 1
Unchecked
CHEMBL612545
 IC50 5.77 5.77 1690.0 1
U-251
CHEMBL615022
 IC50 5.71 5.71 1960.0 1
Bel-7402
CHEMBL614279
 IC50 5.7 5.7 2020.0 1
SMMC-7721
CHEMBL613831
 IC50 5.62 5.62 2410.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-231 IC50 = 160.0 nM 6.8 Cytotoxicity against human MDA-MB-231 after 48 hrs by SRB assay 21044847
B16 IC50 = 220.0 nM 6.66 Cytotoxicity against mouse B16 after 48 hrs by SRB assay 21044847
RAW264.7 IC50 = 250.0 nM 6.6 Inhibition of LPS-induced NO production in mouse RAW264.7 cells after 18 hrs 21044847
RAW264.7 IC50 = 250.0 nM 6.6 Inhibition of NO production in Interferon gamma-stimulated mouse RAW264.7 cells ... 21044847
BGC-823 IC50 = 390.0 nM 6.41 Cytotoxicity against human BGC823 after 48 hrs by SRB assay 21044847
A549 IC50 = 420.0 nM 6.38 Cytotoxicity against human A549 after 48 hrs by SRB assay 21044847
DU-145 IC50 = 590.0 nM 6.23 Cytotoxicity against human DU145 after 48 hrs by SRB assay 21044847
PC-3 IC50 = 800.0 nM 6.1 Cytotoxicity against human PC3 after 48 hrs by SRB assay 21044847
HeLa IC50 = 910.0 nM 6.04 Cytotoxicity against human HeLa after 48 hrs by SRB assay 21044847
HepG2 IC50 = 1010.0 nM 6.0 Cytotoxicity against human HepG2 after 48 hrs by SRB assay 21044847
Unchecked IC50 = 1690.0 nM 5.77 Inhibition of NF-kappaB activity in TNF-alpha-induced human HEK293 cells after 3... 21044847
U-251 IC50 = 1960.0 nM 5.71 Cytotoxicity against human U251 after 48 hrs by SRB assay 21044847
Bel-7402 IC50 = 2020.0 nM 5.7 Cytotoxicity against human Bel7402 after 48 hrs by SRB assay 21044847
SMMC-7721 IC50 = 2410.0 nM 5.62 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