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Compound Detail

CHEMBL3261709

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COc1c(OC(C)=O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3261709
Phase Preclinical
Structure Type MOL
InChI Key FTTGIOHJZUEULL-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

452.5
MW (Da)
5.31
ALogP
7
HBA
2
HBD
106.2
PSA (Ų)
0.23
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28O7
MW 452.50
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness 1.81

Activity Summary

IC50 5 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SW-620
CHEMBL612262
 IC50 4.96 4.96 10910.0 1
NCI-H460
CHEMBL396
 IC50 4.9 4.9 12630.0 1
MDA-MB-231
CHEMBL400
 IC50 4.89 4.89 12900.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.88 4.88 13060.0 1
ASPC1
CHEMBL612588
 IC50 4.86 4.86 13900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SW-620 IC50 = 10910.0 nM 4.96 Cytotoxicity against human SW620 cells assessed as inhibition of cell proliferat... 24717154
NCI-H460 IC50 = 12630.0 nM 4.9 Cytotoxicity against human NCI-H460 cells assessed as inhibition of cell prolife... 24717154
MDA-MB-231 IC50 = 12900.0 nM 4.89 Cytotoxicity against human MDA-MB-231 cells assessed as inhibition of cell proli... 24717154
NON-PROTEIN TARGET IC50 = 13060.0 nM 4.88 Cytotoxicity against mouse B16F10 cells assessed as inhibition of cell prolifera... 24717154
ASPC1 IC50 = 13900.0 nM 4.86 Cytotoxicity against human AsPC1 cells assessed as inhibition of cell proliferat... 24717154

Literature References

PubMed DOI Target Context # Activities
36940608 10.1016/j.bmc.2023.117232 Staphylococcus aureus 5
24717154 10.1016/j.bmcl.2014.03.047 SW-620 1
24717154 10.1016/j.bmcl.2014.03.047 NCI-H460 1
24717154 10.1016/j.bmcl.2014.03.047 MDA-MB-231 1
24717154 10.1016/j.bmcl.2014.03.047 NON-PROTEIN TARGET 1
24717154 10.1016/j.bmcl.2014.03.047 ASPC1 1
24717154 10.1016/j.bmcl.2014.03.047 No relevant target 1
36940608 10.1016/j.bmc.2023.117232 Escherichia coli 1
36940608 10.1016/j.bmc.2023.117232 A549 1
36940608 10.1016/j.bmc.2023.117232 Salmonella enteritidis 1
36940608 10.1016/j.bmc.2023.117232 L02 1
36940608 10.1016/j.bmc.2023.117232 Unchecked 1

Data from ChEMBL 36 via Core Engine