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Compound Detail

CHEMBL3601750

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COc1ccc(/C=C2\CCCC(C(=O)c3ccccc3)=C2O)c(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3601750
Phase Preclinical
Structure Type MOL
InChI Key YFFUUQJYACYQAC-JQIJEIRASA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

380.4
MW (Da)
4.97
ALogP
5
HBA
1
HBD
65.0
PSA (Ų)
0.72
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 C23H24O5
MW 380.44
Aromatic Rings 2
Heavy Atoms 28

Activity Summary

IC50 8 meas. best 8.22
Kd 1 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCC1806
CHEMBL1075457
 IC50 8.22 7.175 6.0 4
MDA-MB-231
CHEMBL400
 IC50 8.15 6.8375 7.0 4
Lymphocyte antigen 96
CHEMBL2375202
 Kd 5.44 5.44 3600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCC1806 IC50 = 6.0 nM 8.22 Potentiation of paclitaxel-induced cytotoxicity against human HCC1806 cells asse... 34600241
MDA-MB-231 IC50 = 7.0 nM 8.15 Potentiation of paclitaxel-induced cytotoxicity against human MDA-MB-231 cells e... 34600241
HCC1806 IC50 = 7.0 nM 8.15 Potentiation of paclitaxel-induced cytotoxicity against human HCC1806 cells asse... 34600241
HCC1806 IC50 = 7.0 nM 8.15 Potentiation of paclitaxel-induced cytotoxicity against human HCC1806 cells asse... 34600241
MDA-MB-231 IC50 = 26.0 nM 7.58 Potentiation of paclitaxel-induced cytotoxicity against human MDA-MB-231 cells e... 34600241
MDA-MB-231 IC50 = 33.0 nM 7.48 Potentiation of paclitaxel-induced cytotoxicity against human MDA-MB-231 cells e... 34600241
Lymphocyte antigen 96 Kd = 3600.0 nM 5.44 Binding affinity to MD2 (unknown origin) assessed as dissociation constant by sp... 34600241
HCC1806 IC50 = 66670.0 nM 4.18 Cytotoxicity against human HCC1806 cells assessed as growth inhibition measured ... 34600241
MDA-MB-231 IC50 = 71670.0 nM 4.14 Cytotoxicity against human MDA-MB-231 cells expressing TLR4 assessed as growth i... 34600241

Literature References

PubMed DOI Target Context # Activities
26071636 10.1016/j.bmcl.2015.05.056 No relevant target 4
34600241 10.1016/j.bmc.2021.116442 Unchecked 4
34600241 10.1016/j.bmc.2021.116442 MDA-MB-231 4
34600241 10.1016/j.bmc.2021.116442 HCC1806 4
26071636 10.1016/j.bmcl.2015.05.056 RAW264.7 3
27328658 10.1016/j.bmc.2016.06.016 Acetylcholinesterase 2
27328658 10.1016/j.bmc.2016.06.016 Cholinesterase 2
34600241 10.1016/j.bmc.2021.116442 Lymphocyte antigen 96 1

Data from ChEMBL 36 via Core Engine