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Compound Detail

CHEMBL4466970

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COc1cccc(-c2c[nH]nc2-c2cc(OC)c(OC)c(OC)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4466970
Phase Preclinical
Structure Type MOL
InChI Key IEIRHVQBONSSMN-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

340.4
MW (Da)
3.78
ALogP
5
HBA
1
HBD
65.6
PSA (Ų)
0.74
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 C19H20N2O4
MW 340.38
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.57

Activity Summary

IC50 3 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 5.82 5.82 1500.0 1
SGC-7901
CHEMBL614909
 IC50 5.66 5.66 2200.0 1
HT-1080
CHEMBL614580
 IC50 5.39 5.39 4070.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 1500.0 nM 5.82 Antiproliferative activity against human KB cells measured after 72 hrs by MTT a... 30901597
SGC-7901 IC50 = 2200.0 nM 5.66 Antiproliferative activity against human SGC7901 cells measured after 72 hrs by ... 30901597
HT-1080 IC50 = 4070.0 nM 5.39 Antiproliferative activity against human HT1080 cells measured after 72 hrs by M... 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