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Compound Detail

CHEMBL61592

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COc1cc(/C=C/C(=O)c2ccccc2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL61592
Phase Preclinical
Structure Type MOL
InChI Key MFDFEQQOFGIZAS-MDZDMXLPSA-N
12
Targets
12
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

298.3
MW (Da)
3.61
ALogP
4
HBA
0
HBD
44.8
PSA (Ų)
0.60
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 C18H18O4
MW 298.34
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.13

Activity Summary

IC50 11 meas. best 5.8
EC50 1 meas. best 4.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 5.8 5.8 1600.0 1
SW-620
CHEMBL612262
 IC50 5.07 5.07 8450.0 1
A549
CHEMBL392
 IC50 5.05 5.05 8960.0 1
HEp-2
CHEMBL614735
 IC50 4.93 4.93 11860.0 1
HT-29
CHEMBL384
 IC50 4.92 4.92 12010.0 1
Cyclooxygenase
CHEMBL2095157
 IC50 4.8 4.8 16000.0 1
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL312
 IC50 4.8 4.8 16000.0 1
HCT-15
CHEMBL612263
 IC50 4.8 4.8 15800.0 1
HOP-62
CHEMBL614643
 IC50 4.78 4.78 16640.0 1
Trypanosoma cruzi
CHEMBL368
 EC50 4.74 4.74 18400.0 1
SiHa
CHEMBL612542
 IC50 4.68 4.68 20810.0 1
SK-OV-3
CHEMBL614925
 IC50 4.25 4.25 56510.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 1600.0 nM 5.8 Antiproliferative activity against human K562 cells after 5 days by MTT assay 19837593
SW-620 IC50 = 8450.0 nM 5.07 Inhibitory concentration against human colon cancer SW-620 cell line 15893928
A549 IC50 = 8960.0 nM 5.05 Antiproliferative activity against human cancer A-549 cell line 15893928
HEp-2 IC50 = 11860.0 nM 4.93 Antiproliferative activity against human cancer Hep-2 cell line 15893928
HT-29 IC50 = 12010.0 nM 4.92 Antiproliferative activity against Colon cancer HT-29 cell line 15893928
HCT-15 IC50 = 15800.0 nM 4.8 Antiproliferative activity against human colon cancer HCT-15 cell line 15893928
Cyclooxygenase IC50 = 16000.0 nM 4.8 Inhibition of cyclooxygenase in rat RBL1 cells -
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 16000.0 nM 4.8 Inhibition of 5-lipoxygenase in rat RBL1 cells -
HOP-62 IC50 = 16640.0 nM 4.78 Antiproliferative activity against human cancer HOP-62 cell line 15893928
Trypanosoma cruzi EC50 = 18400.0 nM 4.74 Antitrypanosomal activity against Trypanosoma cruzi Y trypomastigotes infected i... 31000155
SiHa IC50 = 20810.0 nM 4.68 Antiproliferative activity against human SIHA cell line 15893928
SK-OV-3 IC50 = 56510.0 nM 4.25 Antiproliferative activity against human cancer SKOV-3 cell line 15893928

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-010-9342-1 NON-PROTEIN TARGET 3
28743509 10.1016/j.bmcl.2017.07.042 HCT-116 3
20064725 10.1016/j.bmc.2009.11.066 THP-1 2
17276682 10.1016/j.bmcl.2006.12.112 Mycobacterium tuberculosis 2
15893928 10.1016/j.bmcl.2005.03.121 SiHa 1
20064725 10.1016/j.bmc.2009.11.066 Calu-1 1
31000155 10.1016/j.bmcl.2019.04.020 Unchecked 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 PC-3 1
2362275 10.1021/jm00169a021 HeLa 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
15893928 10.1016/j.bmcl.2005.03.121 SK-OV-3 1

Data from ChEMBL 36 via Core Engine