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Compound Detail

CHEMBL194386

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COc1cc(/C=C/C(=O)c2ccc(O)cc2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL194386
Phase Preclinical
Structure Type MOL
InChI Key UTPDEDVSUZRNQN-RUDMXATFSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

314.3
MW (Da)
3.31
ALogP
5
HBA
1
HBD
65.0
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H18O5
MW 314.34
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.38

Activity Summary

IC50 6 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 5.05 5.05 8900.0 1
HT-29
CHEMBL384
 IC50 4.92 4.92 12010.0 1
SiHa
CHEMBL612542
 IC50 4.81 4.81 15610.0 1
HCT-15
CHEMBL612263
 IC50 4.58 4.58 26000.0 1
A549
CHEMBL392
 IC50 4.28 4.28 52010.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 8900.0 nM 5.05 Antiproliferative activity against human K562 cells after 5 days by MTT assay 19837593
HT-29 IC50 = 12010.0 nM 4.92 Antiproliferative activity against Colon cancer HT-29 cell line 15893928
SiHa IC50 = 15610.0 nM 4.81 Antiproliferative activity against human SIHA cell line 15893928
HCT-15 IC50 = 26000.0 nM 4.58 Antiproliferative activity against human colon cancer HCT-15 cell line 15893928
A549 IC50 = 52010.0 nM 4.28 Antiproliferative activity against human cancer A-549 cell line 15893928

Literature References

PubMed DOI Target Context # Activities
27371109 10.1016/j.bmcl.2016.06.033 Streptococcus mutans 2
20064725 10.1016/j.bmc.2009.11.066 THP-1 2
15893928 10.1016/j.bmcl.2005.03.121 PC-3 1
20064725 10.1016/j.bmc.2009.11.066 Radical scavenging activity 1
20064725 10.1016/j.bmc.2009.11.066 HCT-116 1
20064725 10.1016/j.bmc.2009.11.066 NCI-H460 1
20064725 10.1016/j.bmc.2009.11.066 Calu-1 1
20064725 10.1016/j.bmc.2009.11.066 PANC-1 1
20064725 10.1016/j.bmc.2009.11.066 ACHN 1
19837593 10.1016/j.bmc.2009.09.039 K562 1
15893928 10.1016/j.bmcl.2005.03.121 DU-145 1
15893928 10.1016/j.bmcl.2005.03.121 HT-29 1
15893928 10.1016/j.bmcl.2005.03.121 SiHa 1
15893928 10.1016/j.bmcl.2005.03.121 HEp-2 1
15893928 10.1016/j.bmcl.2005.03.121 HOP-62 1
15893928 10.1016/j.bmcl.2005.03.121 A549 1
15893928 10.1016/j.bmcl.2005.03.121 SW-620 1
15893928 10.1016/j.bmcl.2005.03.121 HCT-15 1
15893928 10.1016/j.bmcl.2005.03.121 SNB-78 1
15893928 10.1016/j.bmcl.2005.03.121 OVCAR-5 1

Data from ChEMBL 36 via Core Engine