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Compound Detail

CHEMBL64318

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COc1ccc(C2C(O)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL64318
Phase Preclinical
Structure Type MOL
InChI Key GGHZFSBKUGDMDX-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

359.4
MW (Da)
2.17
ALogP
6
HBA
1
HBD
77.5
PSA (Ų)
0.80
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 C19H21NO6
MW 359.38
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.06

Activity Summary

IC50 7 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 8.4 7.805 4.0 2
HT-29
CHEMBL384
 IC50 7.92 7.92 12.0 1
HL-60
CHEMBL383
 IC50 7.89 7.89 13.0 1
IMR-32
CHEMBL614585
 IC50 7.48 7.48 33.0 1
NCI-H69
CHEMBL614805
 IC50 7.33 7.33 47.0 1
CHO-K1
CHEMBL614031
 IC50 6.29 6.29 509.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 4.0 nM 8.4 Antiproliferative activity against combretastatin A-4 resistant human MCF7 cells... 28254699
HT-29 IC50 = 12.0 nM 7.92 Antiproliferative activity against combretastatin A-4 resistant human HT-29 cell... 28254699
HL-60 IC50 = 13.0 nM 7.89 Antiproliferative activity against combretastatin A-4 resistant human HL-60 cell... 28254699
IMR-32 IC50 = 33.0 nM 7.48 In vitro cytotoxicity against human cancerous neuroblastoma cells (IMR-32) 15080975
NCI-H69 IC50 = 47.0 nM 7.33 In vitro cytotoxicity against human cancerous cells (NCI-H69) was determined 15080975
MCF7 IC50 = 62.0 nM 7.21 In vitro cytotoxicity against human cancerous cells (MCF-7) was determined 15080975
CHO-K1 IC50 = 509.0 nM 6.29 In vitro cytotoxicity against chinese hamster ovary (CHO-K1) tumor cell line 15080975

Literature References

PubMed DOI Target Context # Activities
15080975 10.1016/j.bmcl.2004.02.050 IMR-32 1
15080975 10.1016/j.bmcl.2004.02.050 NCI-H69 1
15080975 10.1016/j.bmcl.2004.02.050 MCF7 1
15080975 10.1016/j.bmcl.2004.02.050 CHO-K1 1
28254699 10.1016/j.ejmech.2017.02.049 MCF7 1
28254699 10.1016/j.ejmech.2017.02.049 HL-60 1
28254699 10.1016/j.ejmech.2017.02.049 HT-29 1

Data from ChEMBL 36 via Core Engine