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Compound Detail

CHEMBL1823150

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

Basic Information

ChEMBL ID CHEMBL1823150
Phase Preclinical
Structure Type MOL
InChI Key UOSNIQFPVNZJES-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

421.2
MW (Da)
4.46
ALogP
6
HBA
0
HBD
67.1
PSA (Ų)
0.55
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17BrO6
MW 421.24
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 0.09

Activity Summary

IC50 3 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HUVEC
CHEMBL613979
 IC50 6.51 6.4 309.0 2
MCF7
CHEMBL387
 IC50 6.3 6.3 495.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HUVEC IC50 = 309.0 nM 6.51 Antiproliferative activity against HUVEC grown in absence of growth factors afte... 21774499
MCF7 IC50 = 495.0 nM 6.3 Antiproliferative activity against human MCF7 cells assessed after 48 hrs by spe... 21774499
HUVEC IC50 = 510.0 nM 6.29 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