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Compound Detail

CHEMBL5815281

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

Basic Information

ChEMBL ID CHEMBL5815281
Phase Preclinical
Structure Type MOL
InChI Key BOSYBSXTFKWEEZ-KBXRYBNXSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

426.4
MW (Da)
1.64
ALogP
8
HBA
4
HBD
141.4
PSA (Ų)
0.33
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22O8
MW 426.42
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 0.72

Activity Summary

IC50 8 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Collagenase 3
CHEMBL280
 IC50 4.82 4.82 15000.0 2
Matrix metalloproteinase-9
CHEMBL321
 IC50 4.8 4.8 16000.0 2
Neutrophil collagenase
CHEMBL4588
 IC50 4.46 4.46 35000.0 2
72 kDa type IV collagenase
CHEMBL333
 IC50 4.32 4.32 48000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Collagenase 3 IC50 = 15000.0 nM 4.82 Inhibition of MMPs: It has been observed that 50 and 100 μM concentrations of cu... -
Collagenase 3 IC50 = 15000.0 nM 4.82 Inhibition Assay: Table 10: The efficacy of MMP-2 inhibition was as follows: com... -
Matrix metalloproteinase-9 IC50 = 16000.0 nM 4.8 Inhibition of MMPs: It has been observed that 50 and 100 μM concentrations of cu... -
Matrix metalloproteinase-9 IC50 = 16000.0 nM 4.8 Inhibition Assay: Table 1 shows the IC50 of curcumin, compound 1, and compound 2... -
Neutrophil collagenase IC50 = 35000.0 nM 4.46 Inhibition of MMPs: It has been observed that 50 and 100 μM concentrations of cu... -
Neutrophil collagenase IC50 = 35000.0 nM 4.46 Inhibition Assay: Table 1 shows the IC50 of curcumin, compound 1, and compound 2... -
72 kDa type IV collagenase IC50 = 48000.0 nM 4.32 Inhibition of MMPs: It has been observed that 50 and 100 μM concentrations of cu... -
72 kDa type IV collagenase IC50 = 48000.0 nM 4.32 Inhibition Assay: Table 10: The efficacy of MMP-2 inhibition was as follows: com... -

Data from ChEMBL 36 via Core Engine