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Compound Detail

CHEMBL1812998

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CCCCCCCC(=O)OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1812998
Phase Preclinical
Structure Type MOL
InChI Key JXYZHWPPADODGH-ARDHACQVSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

516.6
MW (Da)
3.36
ALogP
9
HBA
5
HBD
145.9
PSA (Ų)
0.16
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H36O9
MW 516.59
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness 1.41

Activity Summary

IC50 2 meas. best 4.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 4.41 4.41 39000.0 1
MCF7
CHEMBL387
 IC50 4.28 4.28 52000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 39000.0 nM 4.41 Anticancer activity against human HT-29 cells assessed as cell growth inhibition... 32485531
MCF7 IC50 = 52000.0 nM 4.28 Anticancer activity against human MCF7 cells assessed as cell growth inhibition ... 32485531

Literature References

PubMed DOI Target Context # Activities
20866032 10.1021/jm1007006 Mus musculus 21
29407944 10.1016/j.ejmech.2018.01.037 Mus musculus 8
35621995 10.1021/acs.jnatprod.1c01107 Enterococcus faecalis 5
29407944 10.1016/j.ejmech.2018.01.037 Danio rerio 4
34175536 10.1016/j.ejmech.2021.113655 ADMET 3
35621995 10.1021/acs.jnatprod.1c01107 Staphylococcus aureus 3
35621995 10.1021/acs.jnatprod.1c01107 Bacillus cereus 2
32485531 10.1016/j.ejmech.2020.112356 HEK293 1
20866032 10.1021/jm1007006 NON-PROTEIN TARGET 1
32485531 10.1016/j.ejmech.2020.112356 MCF7 1
32485531 10.1016/j.ejmech.2020.112356 HT-29 1
35621995 10.1021/acs.jnatprod.1c01107 Clostridium tetani 1
35621995 10.1021/acs.jnatprod.1c01107 Clostridium perfringens 1
35621995 10.1021/acs.jnatprod.1c01107 Unchecked 1
35621995 10.1021/acs.jnatprod.1c01107 Clostridioides difficile 1
35621995 10.1021/acs.jnatprod.1c01107 Clostridium botulinum 1
35621995 10.1021/acs.jnatprod.1c01107 Clostridium beijerinckii 1
34175536 10.1016/j.ejmech.2021.113655 RAW264.7 1
20866032 10.1021/jm1007006 Caco-2 1

Data from ChEMBL 36 via Core Engine