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Compound Detail

CHEMBL4458250

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COc1ccc(-c2c(-c3cc(OC)c(OC)c(OC)c3)cnn2C(C)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4458250
Phase Preclinical
Structure Type MOL
InChI Key BALZJBKZBKRGAO-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

382.4
MW (Da)
3.91
ALogP
7
HBA
0
HBD
71.8
PSA (Ų)
0.64
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 C21H22N2O5
MW 382.42
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.35

Activity Summary

IC50 3 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-1080
CHEMBL614580
 IC50 7.85 7.85 14.0 1
KB
CHEMBL398
 IC50 7.64 7.64 23.0 1
SGC-7901
CHEMBL614909
 IC50 7.51 7.51 31.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-1080 IC50 = 14.0 nM 7.85 Antiproliferative activity against human HT1080 cells measured after 72 hrs by M... 30901597
KB IC50 = 23.0 nM 7.64 Antiproliferative activity against human KB cells measured after 72 hrs by MTT a... 30901597
SGC-7901 IC50 = 31.0 nM 7.51 Antiproliferative activity against human SGC7901 cells measured after 72 hrs by ... 30901597

Literature References

PubMed DOI Target Context # Activities
30901597 10.1016/j.ejmech.2019.02.049 SGC-7901 1
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