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Compound Detail

CHEMBL4848901

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COc1cc(-c2ccc3[nH]nc(-c4cc(OC)c(OC)c(OC)c4)c3c2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4848901
Phase Preclinical
Structure Type MOL
InChI Key JFXPBRRNOOOUJI-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

450.5
MW (Da)
4.95
ALogP
7
HBA
1
HBD
84.1
PSA (Ų)
0.41
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26N2O6
MW 450.49
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.27

Activity Summary

IC50 3 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16-F10
CHEMBL612656
 IC50 5.14 5.14 7265.0 1
A549
CHEMBL392
 IC50 5.1 5.1 7899.0 1
HeLa
CHEMBL399
 IC50 5.07 5.07 8617.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16-F10 IC50 = 7265.0 nM 5.14 Antiproliferative activity against mouse B16-F10 cells assessed as reduction in ... 33788562
A549 IC50 = 7899.0 nM 5.1 Antiproliferative activity against human A549 cells assessed as reduction in cel... 33788562
HeLa IC50 = 8617.0 nM 5.07 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 33788562

Literature References

PubMed DOI Target Context # Activities
33788562 10.1021/acs.jmedchem.0c01837 MCF7 1
33788562 10.1021/acs.jmedchem.0c01837 A549 1
33788562 10.1021/acs.jmedchem.0c01837 HeLa 1
33788562 10.1021/acs.jmedchem.0c01837 B16-F10 1

Data from ChEMBL 36 via Core Engine