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Compound Detail

CHEMBL3892642

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COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(CO)c2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3892642
Phase Preclinical
Structure Type MOL
InChI Key UAVJPMNEDOIHEI-YPCIICBESA-N
4
Targets
13
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

368.4
MW (Da)
2.85
ALogP
6
HBA
3
HBD
104.1
PSA (Ų)
0.49
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20O6
MW 368.39
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.98

Activity Summary

IC50 13 meas. best 5.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear factor NF-kappa-B p105 subunit
CHEMBL3251
 IC50 5.09 5.09 8200.0 1
Neutrophil collagenase
CHEMBL4588
 IC50 4.85 4.85 14000.0 3
Matrix metalloproteinase-9
CHEMBL321
 IC50 4.54 4.54 29000.0 3
72 kDa type IV collagenase
CHEMBL333
 IC50 4.07 4.07 85000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nuclear factor NF-kappa-B p105 subunit IC50 = 8200.0 nM 5.09 Cellular Firefly Luciferase Assay (NFkB): The NF-kB activities of curcumin and a... -
Neutrophil collagenase IC50 = 14000.0 nM 4.85 In vitro MMP-8 Assay: The synthetic octapeptide substrate, containing the collag... -
Neutrophil collagenase IC50 = 14000.0 nM 4.85 Inhibition of MMPs: It has been observed that 50 and 100 μM concentrations of cu... -
Neutrophil collagenase IC50 = 14000.0 nM 4.85 Inhibition Assay: Table 1 shows the IC50 of curcumin, compound 1, and compound 2... -
Matrix metalloproteinase-9 IC50 = 29000.0 nM 4.54 In vitro MMP-8 Assay: The synthetic octapeptide substrate, containing the collag... -
Matrix metalloproteinase-9 IC50 = 29000.0 nM 4.54 Inhibition of MMPs: It has been observed that 50 and 100 μM concentrations of cu... -
Matrix metalloproteinase-9 IC50 = 29000.0 nM 4.54 Inhibition Assay: Table 1 shows the IC50 of curcumin, compound 1, and compound 2... -
72 kDa type IV collagenase IC50 = 85000.0 nM 4.07 In vitro MMP-8 Assay: The synthetic octapeptide substrate, containing the collag... -
72 kDa type IV collagenase IC50 = 85000.0 nM 4.07 Inhibition of MMPs: It has been observed that 50 and 100 μM concentrations of cu... -
72 kDa type IV collagenase IC50 = 85000.0 nM 4.07 Inhibition Assay: Table 10: The efficacy of MMP-2 inhibition was as follows: com... -

Data from ChEMBL 36 via Core Engine