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Compound Detail

CHEMBL3961779

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COc1ccc(-c2[nH]ncc2-c2cc(OC)c(OC)c(OC)c2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3961779
Phase Preclinical
Structure Type MOL
InChI Key VKSAFWMGHLRPKU-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
3.48
ALogP
6
HBA
2
HBD
85.8
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20N2O5
MW 356.38
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.07

Activity Summary

IC50 3 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-1080
CHEMBL614580
 IC50 7.64 7.64 23.0 1
SGC-7901
CHEMBL614909
 IC50 7.5 7.5 32.0 1
KB
CHEMBL398
 IC50 7.22 7.22 60.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-1080 IC50 = 23.0 nM 7.64 Antiproliferative activity against human HT1080 cells measured after 72 hrs by M... 30901597
SGC-7901 IC50 = 32.0 nM 7.5 Antiproliferative activity against human SGC7901 cells measured after 72 hrs by ... 30901597
KB IC50 = 60.0 nM 7.22 Antiproliferative activity against human KB cells measured after 72 hrs by MTT a... 30901597

Literature References

PubMed DOI Target Context # Activities
27690431 10.1021/acs.jmedchem.6b01128 NON-PROTEIN TARGET 6
27690431 10.1021/acs.jmedchem.6b01128 Unchecked 3
27690431 10.1021/acs.jmedchem.6b01128 HUVEC 2
27690431 10.1021/acs.jmedchem.6b01128 Mus musculus 1
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