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Compound Detail

CHEMBL4163842

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COc1ccccc1/C=C/C(=O)c1ccc(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4163842
Phase Preclinical
Structure Type MOL
InChI Key XUBONLCGLOUOOO-SOFGYWHQSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

270.3
MW (Da)
3.00
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H14O4
MW 270.28
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.23

Activity Summary

IC50 3 meas. best 5.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CT26.WT
CHEMBL4513123
 IC50 5.47 5.47 3360.0 1
SW-620
CHEMBL612262
 IC50 4.93 4.93 11650.0 1
HCT-116
CHEMBL394
 IC50 4.59 4.59 25950.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CT26.WT IC50 = 3360.0 nM 5.47 Antiproliferative activity against mouse CT26.WT cells after 48 hrs by MTT assay 28494257
SW-620 IC50 = 11650.0 nM 4.93 Antiproliferative activity against human SW620 cells after 48 hrs by MTT assay 28494257
HCT-116 IC50 = 25950.0 nM 4.59 Antiproliferative activity against human HCT116 cells after 48 hrs by MTT assay 28494257

Literature References

PubMed DOI Target Context # Activities
28494257 10.1016/j.ejmech.2017.05.017 CT26.WT 1
28494257 10.1016/j.ejmech.2017.05.017 SW-620 1
28494257 10.1016/j.ejmech.2017.05.017 HCT-116 1

Data from ChEMBL 36 via Core Engine