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Compound Detail

CHEMBL1823152

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COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)c(N3CCN(C)CC3)oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1823152
Phase Preclinical
Structure Type MOL
InChI Key BEHRRRCMHAADPI-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

440.5
MW (Da)
3.45
ALogP
8
HBA
0
HBD
73.6
PSA (Ų)
0.52
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 C24H28N2O6
MW 440.50
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.23

Activity Summary

IC50 3 meas. best 6.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.67 6.67 215.0 1
HUVEC
CHEMBL613979
 IC50 6.39 6.355 405.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 215.0 nM 6.67 Antiproliferative activity against human MCF7 cells assessed after 48 hrs by spe... 21774499
HUVEC IC50 = 405.0 nM 6.39 Antiproliferative activity against HUVEC grown in absence of growth factors afte... 21774499
HUVEC IC50 = 484.0 nM 6.32 Antiproliferative activity against HUVEC grown in presence of growth factors aft... 21774499

Literature References

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

Data from ChEMBL 36 via Core Engine