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Compound Detail

CHEMBL1929098

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COc1cc2c(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1929098
Phase Preclinical
Structure Type MOL
InChI Key AVYGDWFATMFGNJ-UJFCTZSZSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

512.5
MW (Da)
1.74
ALogP
11
HBA
3
HBD
142.4
PSA (Ų)
0.43
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 C26H24O11
MW 512.47
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness 1.34

Activity Summary

IC50 9 meas. best 6.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 6.39 6.155 410.0 2
Human immunodeficiency virus 1
CHEMBL378
 IC50 6.29 6.29 510.0 1
OVCAR-3
CHEMBL614213
 IC50 6.16 6.16 690.0 1
HCT-116
CHEMBL394
 IC50 6.09 6.09 820.0 1
HT-29
CHEMBL384
 IC50 5.85 5.85 1400.0 1
MCF7
CHEMBL387
 IC50 5.81 5.81 1550.0 1
K562
CHEMBL385
 IC50 5.36 4.795 4402.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 410.0 nM 6.39 Cytotoxicity against human KB cells after 72 hrs by sulforhodamine B and MTT ass... 22119124
Human immunodeficiency virus 1 IC50 = 510.0 nM 6.29 Antiviral activity against HIV1 virions derived from HIV/VSG-G or HIV/HA virions... 28613071
OVCAR-3 IC50 = 690.0 nM 6.16 Cytotoxicity against human OVCAR3 cells measured after 24 to 72 hrs by SRB assay 29656990
HCT-116 IC50 = 820.0 nM 6.09 Cytotoxicity against human HCT116 cells after 72 hrs by sulforhodamine B and MTT... 22119124
KB IC50 = 1190.0 nM 5.92 Cytotoxicity against vincristine-selected multi drug-resistant human KB cells af... 22119124
HT-29 IC50 = 1400.0 nM 5.85 Cytotoxicity against human HT-29 cells measured after 24 to 72 hrs by SRB assay 29656990
MCF7 IC50 = 1550.0 nM 5.81 Cytotoxicity against human MCF7 cells after 72 hrs by sulforhodamine B and MTT a... 22119124
K562 IC50 = 4402.0 nM 5.36 Cytotoxicity against human K562 cells after 72 hrs by sulforhodamine B and MTT a... 22119124
K562 IC50 = 58820.0 nM 4.23 Cytotoxicity against adriamycin-selected multi drug-resistant human K562 cells a... 22119124

Literature References

PubMed DOI Target Context # Activities
22119124 10.1016/j.ejmech.2011.11.011 HL-60 11
22119124 10.1016/j.ejmech.2011.11.011 HCT-116 7
22119124 10.1016/j.ejmech.2011.11.011 KB 3
22119124 10.1016/j.ejmech.2011.11.011 K562 3
22119124 10.1016/j.ejmech.2011.11.011 MCF7 1
22119124 10.1016/j.ejmech.2011.11.011 DNA topoisomerase 2-alpha 1
28613071 10.1021/acs.jnatprod.7b00004 Human immunodeficiency virus 1 1
29656990 10.1016/j.bmc.2018.03.033 HT-29 1
29656990 10.1016/j.bmc.2018.03.033 OVCAR-3 1
29656990 10.1016/j.bmc.2018.03.033 MDA-MB-435 1
29656990 10.1016/j.bmc.2018.03.033 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine