Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4591980

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cc(-c2n[nH]cc2-c2ccc(OCc3ccccc3)cc2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4591980
Phase Preclinical
Structure Type MOL
InChI Key QNISRMHWDPVSJV-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

416.5
MW (Da)
5.35
ALogP
5
HBA
1
HBD
65.6
PSA (Ų)
0.42
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H24N2O4
MW 416.48
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.58

Activity Summary

IC50 3 meas. best 5.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 5.17 5.17 6720.0 1
HT-1080
CHEMBL614580
 IC50 5.09 5.09 8130.0 1
SGC-7901
CHEMBL614909
 IC50 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 6720.0 nM 5.17 Antiproliferative activity against human KB cells measured after 72 hrs by MTT a... 30901597
HT-1080 IC50 = 8130.0 nM 5.09 Antiproliferative activity against human HT1080 cells measured after 72 hrs by M... 30901597
SGC-7901 IC50 = 13000.0 nM 4.89 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