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Compound Detail

CHEMBL3318123

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COc1ccc(-n2ccc(C(=O)c3cc(OC)c(OC)c(OC)c3)c2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3318123
Phase Preclinical
Structure Type MOL
InChI Key CVWMJJMVPNOROD-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

383.4
MW (Da)
3.45
ALogP
7
HBA
1
HBD
79.2
PSA (Ų)
0.63
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21NO6
MW 383.40
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.22

Activity Summary

IC50 3 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 6.7 6.7 200.0 1
Tubulin
CHEMBL2095182
 IC50 5.89 5.89 1300.0 1
MCF7
CHEMBL387
 IC50 5.35 5.35 4500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 200.0 nM 6.7 Cytotoxicity against human HeLa cells assessed as growth inhibition after 48 hrs... 25025991
Tubulin IC50 = 1300.0 nM 5.89 Inhibition of tubulin (unknown origin) polymerization incubated 15 mins prior to... 25025991
MCF7 IC50 = 4500.0 nM 5.35 Cytotoxicity against human MCF7 cells after 96 hrs by Giemsa staining-based ligh... 25025991

Literature References

PubMed DOI Target Context # Activities
25025991 10.1021/jm500561a Tubulin 2
25025991 10.1021/jm500561a MCF7 1
25025991 10.1021/jm500561a HeLa 1
25025991 10.1021/jm500561a HT-29 1
25025991 10.1021/jm500561a A549 1

Data from ChEMBL 36 via Core Engine