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Compound Detail

CHEMBL276600

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COc1cc(C(=O)/C=C/c2ccc3c(c2)OCO3)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL276600
Phase Preclinical
Structure Type MOL
InChI Key JGVTZQYRMQWZQO-GQCTYLIASA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

342.4
MW (Da)
3.34
ALogP
6
HBA
0
HBD
63.2
PSA (Ų)
0.59
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 C19H18O6
MW 342.35
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.26

Activity Summary

IC50 10 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 6.52 6.52 300.0 2
OVCAR-5
CHEMBL614214
 IC50 5.25 5.25 5650.0 1
HOP-62
CHEMBL614643
 IC50 5.02 5.02 9610.0 1
HEp-2
CHEMBL614735
 IC50 5.0 5.0 10100.0 1
PC-3
CHEMBL390
 IC50 4.93 4.93 11680.0 1
SiHa
CHEMBL612542
 IC50 4.89 4.89 12830.0 1
SNB-78
CHEMBL612543
 IC50 4.78 4.78 16730.0 1
DU-145
CHEMBL613508
 IC50 4.7 4.7 19800.0 1
HCT-15
CHEMBL612263
 IC50 4.62 4.62 23710.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 300.0 nM 6.52 Compound was evaluated for cytotoxic activity against K562 human chronic myeloge... 9871706
K562 IC50 = 300.0 nM 6.52 Antiproliferative activity against human K562 cells after 5 days by MTT assay 19837593
OVCAR-5 IC50 = 5650.0 nM 5.25 Antiproliferative activity against human cancer OVCAR-5 cell line 15893928
HOP-62 IC50 = 9610.0 nM 5.02 Antiproliferative activity against human cancer HOP-62 cell line 15893928
HEp-2 IC50 = 10100.0 nM 5.0 Antiproliferative activity against human cancer Hep-2 cell line 15893928
PC-3 IC50 = 11680.0 nM 4.93 Antiproliferative activity against prostate cancer PC-3 cell line 15893928
SiHa IC50 = 12830.0 nM 4.89 Antiproliferative activity against human SIHA cell line 15893928
SNB-78 IC50 = 16730.0 nM 4.78 Antiproliferative activity against human cancer SNB-78 cell line 15893928
DU-145 IC50 = 19800.0 nM 4.7 Antiproliferative activity against human cancer DU-145 cell line 15893928
HCT-15 IC50 = 23710.0 nM 4.62 Antiproliferative activity against human colon cancer HCT-15 cell line 15893928

Literature References

PubMed DOI Target Context # Activities
17502148 10.1016/j.bmc.2007.04.041 Human immunodeficiency virus type 1 integrase 2
9871706 10.1016/s0960-894x(98)00162-0 K562 1
15893928 10.1016/j.bmcl.2005.03.121 HT-29 1
15893928 10.1016/j.bmcl.2005.03.121 SK-OV-3 1
15893928 10.1016/j.bmcl.2005.03.121 OVCAR-5 1
15893928 10.1016/j.bmcl.2005.03.121 SNB-78 1
15893928 10.1016/j.bmcl.2005.03.121 HCT-15 1
15893928 10.1016/j.bmcl.2005.03.121 SW-620 1
15893928 10.1016/j.bmcl.2005.03.121 A549 1
15893928 10.1016/j.bmcl.2005.03.121 HOP-62 1
15893928 10.1016/j.bmcl.2005.03.121 HEp-2 1
15893928 10.1016/j.bmcl.2005.03.121 SiHa 1
15893928 10.1016/j.bmcl.2005.03.121 PC-3 1
15893928 10.1016/j.bmcl.2005.03.121 DU-145 1
18930396 10.1016/j.bmcl.2008.09.105 Low molecular weight protein-tyrosine phosphatase A 1
19837593 10.1016/j.bmc.2009.09.039 K562 1

Data from ChEMBL 36 via Core Engine