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Compound Detail

CHEMBL3318122

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COc1ccc(-n2ccc(C(=O)c3cc(OC)c(OC)c(OC)c3)c2)cc1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3318122
Phase Preclinical
Structure Type MOL
InChI Key WDUGDKBLFNPWHJ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

382.4
MW (Da)
3.32
ALogP
7
HBA
1
HBD
84.9
PSA (Ų)
0.50
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 C21H22N2O5
MW 382.42
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.41

Activity Summary

IC50 2 meas. best 6.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.33 6.33 470.0 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 = 470.0 nM 6.33 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