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Compound Detail

CHEMBL3318101

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COc1cc(C(=O)c2ccn(-c3ccc(N)cc3)c2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3318101
Phase Preclinical
Structure Type MOL
InChI Key OIQCJIXFJXULMT-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
3.32
ALogP
6
HBA
1
HBD
75.7
PSA (Ų)
0.54
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 C20H20N2O4
MW 352.39
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.44

Activity Summary

IC50 2 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 7.82 7.82 15.0 1
Tubulin
CHEMBL2095182
 IC50 5.89 5.89 1300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 15.0 nM 7.82 Cytotoxicity against human MCF7 cells after 96 hrs by Giemsa staining-based ligh... 25025991
Tubulin IC50 = 1300.0 nM 5.89 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