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Compound Detail

CHEMBL1823141

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COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)c(-c3ccc4c(ccn4C)c3)oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1823141
Phase Preclinical
Structure Type MOL
InChI Key QOHDCUNQOJRFKT-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

471.5
MW (Da)
5.86
ALogP
7
HBA
0
HBD
72.1
PSA (Ų)
0.28
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H25NO6
MW 471.51
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness 0.05

Activity Summary

IC50 4 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HUVEC
CHEMBL613979
 IC50 7.5 7.445 32.0 2
MCF7
CHEMBL387
 IC50 7.38 7.38 42.0 1
Unchecked
CHEMBL612545
 IC50 5.89 5.89 1300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HUVEC IC50 = 32.0 nM 7.5 Antiproliferative activity against HUVEC grown in absence of growth factors afte... 21774499
HUVEC IC50 = 41.0 nM 7.39 Antiproliferative activity against HUVEC grown in presence of growth factors aft... 21774499
MCF7 IC50 = 42.0 nM 7.38 Antiproliferative activity against human MCF7 cells assessed after 48 hrs by spe... 21774499
Unchecked IC50 = 1300.0 nM 5.89 Inhibition of tubulin polymerization by spectrophotometry 21774499

Literature References

PubMed DOI Target Context # Activities
21774499 10.1021/jm200454y HUVEC 3
21774499 10.1021/jm200454y MCF7 1
21774499 10.1021/jm200454y Unchecked 1

Data from ChEMBL 36 via Core Engine