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Compound Detail

CHEMBL1823154

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COc1cc(C(=O)c2c(-c3cccs3)oc3c(O)c(OC)ccc23)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1823154
Phase Preclinical
Structure Type MOL
InChI Key ZQZKMLLHXYVINV-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

440.5
MW (Da)
5.13
ALogP
8
HBA
1
HBD
87.4
PSA (Ų)
0.40
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 C23H20O7S
MW 440.47
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness 0.21

Activity Summary

IC50 3 meas. best 9.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HUVEC
CHEMBL613979
 IC50 9.51 9.475 0.3 2
MCF7
CHEMBL387
 IC50 9.3 9.3 0.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HUVEC IC50 = 0.31 nM 9.51 Antiproliferative activity against HUVEC grown in presence of growth factors aft... 21774499
HUVEC IC50 = 0.36 nM 9.44 Antiproliferative activity against HUVEC grown in absence of growth factors afte... 21774499
MCF7 IC50 = 0.5 nM 9.3 Antiproliferative activity against human MCF7 cells assessed after 48 hrs by spe... 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