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Compound Detail

CHEMBL1823148

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COc1cc(C(=O)c2c(-c3cnn(C)c3)oc3c(O)c(OC)ccc23)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1823148
Phase Preclinical
Structure Type MOL
InChI Key IARVWTIWWVZVBS-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

438.4
MW (Da)
3.80
ALogP
9
HBA
1
HBD
105.2
PSA (Ų)
0.43
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 C23H22N2O7
MW 438.44
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness 0.08

Activity Summary

IC50 4 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HUVEC
CHEMBL613979
 IC50 9.4 9.275 0.4 2
MCF7
CHEMBL387
 IC50 9.0 9.0 1.0 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 = 0.4 nM 9.4 Antiproliferative activity against HUVEC grown in presence of growth factors aft... 21774499
HUVEC IC50 = 0.7 nM 9.15 Antiproliferative activity against HUVEC grown in absence of growth factors afte... 21774499
MCF7 IC50 = 1.0 nM 9.0 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