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Compound Detail

CHEMBL3318118

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COc1cc(C(=O)c2ccn(-c3ccccc3O)c2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3318118
Phase Preclinical
Structure Type MOL
InChI Key NJXZETAWZTUANT-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

353.4
MW (Da)
3.44
ALogP
6
HBA
1
HBD
69.9
PSA (Ų)
0.69
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 C20H19NO5
MW 353.37
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.15

Activity Summary

IC50 2 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.28 6.28 530.0 1
Tubulin
CHEMBL2095182
 IC50 5.77 5.77 1700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 530.0 nM 6.28 Cytotoxicity against human MCF7 cells after 96 hrs by Giemsa staining-based ligh... 25025991
Tubulin IC50 = 1700.0 nM 5.77 Inhibition of tubulin (unknown origin) polymerization incubated 15 mins prior to... 25025991

Literature References

PubMed DOI Target Context # Activities
25025991 10.1021/jm500561a Tubulin 2
25025991 10.1021/jm500561a MCF7 1

Data from ChEMBL 36 via Core Engine