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Compound Detail

CHEMBL4449232

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COc1ccc(-c2c(-c3cc(OC)c(OC)c(OC)c3)cnn2C(C)=O)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4449232
Phase Preclinical
Structure Type MOL
InChI Key GJDOCPBCZLMLAX-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

398.4
MW (Da)
3.62
ALogP
8
HBA
1
HBD
92.0
PSA (Ų)
0.68
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N2O6
MW 398.42
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.02

Activity Summary

IC50 4 meas. best 8.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SGC-7901
CHEMBL614909
 IC50 8.03 8.03 9.3 1
HT-1080
CHEMBL614580
 IC50 7.92 7.92 12.0 1
KB
CHEMBL398
 IC50 7.66 7.66 22.0 1
Tubulin
CHEMBL2111354
 IC50 5.11 5.11 7730.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SGC-7901 IC50 = 9.3 nM 8.03 Antiproliferative activity against human SGC7901 cells measured after 72 hrs by ... 30901597
HT-1080 IC50 = 12.0 nM 7.92 Antiproliferative activity against human HT1080 cells measured after 72 hrs by M... 30901597
KB IC50 = 22.0 nM 7.66 Antiproliferative activity against human KB cells measured after 72 hrs by MTT a... 30901597
Tubulin IC50 = 7730.0 nM 5.11 Inhibition of porcine brain tubulin polymerization preincubated before GTP addit... 30901597

Literature References

PubMed DOI Target Context # Activities
30901597 10.1016/j.ejmech.2019.02.049 SGC-7901 11
30901597 10.1016/j.ejmech.2019.02.049 Tubulin 5
30901597 10.1016/j.ejmech.2019.02.049 KB 1
30901597 10.1016/j.ejmech.2019.02.049 HT-1080 1

Data from ChEMBL 36 via Core Engine