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Compound Detail

CHEMBL4453872

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COC1=C(OC)[C@]2(OC)c3cc(OC)c4c(c3O[C@@]23O[C@@H](c2ccccc2)CC=C3C1=O)[C@@H](OC)C[C@H](c1ccccc1)O4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4453872
Phase Preclinical
Structure Type MOL
InChI Key YOJSKGZHMUENSZ-GNGYYJLKSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

598.6
MW (Da)
6.01
ALogP
9
HBA
0
HBD
90.9
PSA (Ų)
0.32
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H34O9
MW 598.65
Aromatic Rings 3
Heavy Atoms 44
NP-Likeness 1.86

Activity Summary

IC50 2 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 6.62 6.62 240.0 1
Col2
CHEMBL614462
 IC50 6.4 6.4 400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 240.0 nM 6.62 Antiproliferative activity against human HT-29 cells assessed as reduction in ce... 30830783
Col2 IC50 = 400.0 nM 6.4 Antiproliferative activity against human Col2 cells assessed as reduction in cel... 30830783

Literature References

PubMed DOI Target Context # Activities
30830783 10.1021/acs.jnatprod.9b00018 Unchecked 2
30830783 10.1021/acs.jnatprod.9b00018 P388 1
30830783 10.1021/acs.jnatprod.9b00018 Col2 1
30830783 10.1021/acs.jnatprod.9b00018 HT-29 1
30830783 10.1021/acs.jnatprod.9b00018 A-431 1
30830783 10.1021/acs.jnatprod.9b00018 KB 1
30830783 10.1021/acs.jnatprod.9b00018 KB-V1 1
30830783 10.1021/acs.jnatprod.9b00018 HT 1

Data from ChEMBL 36 via Core Engine