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Compound Detail

CHEMBL2048508

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O=C1c2c(O)cc(O)cc2O[C@H](c2cc(O)c(O)c(O)c2)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2048508
Phase Preclinical
Structure Type MOL
InChI Key KJXSIXMJHKAJOD-HUUCEWRRSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

320.2
MW (Da)
0.89
ALogP
8
HBA
6
HBD
147.7
PSA (Ų)
0.42
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H12O8
MW 320.25
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 2.27

Activity Summary

IC50 7 meas. best 5.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage metalloelastase
CHEMBL4393
 IC50 5.76 5.76 1740.0 1
Collagenase 3
CHEMBL280
 IC50 5.03 5.03 9330.0 1
72 kDa type IV collagenase
CHEMBL333
 IC50 4.92 4.92 11900.0 1
Stromelysin-1
CHEMBL283
 IC50 4.69 4.69 20270.0 1
Matrix metalloproteinase-9
CHEMBL321
 IC50 4.54 4.54 28790.0 1
Unchecked
CHEMBL612545
 IC50 4.35 4.35 44810.0 1
Plasmodium falciparum
CHEMBL364
 IC50 4.12 4.12 75540.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Macrophage metalloelastase IC50 = 1740.0 nM 5.76 Inhibition of human recombinant MMP12 catalytic domain incubated for 20 mins by ... 22658537
Collagenase 3 IC50 = 9330.0 nM 5.03 Inhibition of human recombinant MMP13 catalytic domain incubated for 20 mins by ... 22658537
72 kDa type IV collagenase IC50 = 11900.0 nM 4.92 Inhibition of human recombinant MMP2 catalytic domain incubated for 20 mins by f... 22658537
Stromelysin-1 IC50 = 20270.0 nM 4.69 Inhibition of human recombinant MMP3 catalytic domain incubated for 20 mins by f... 22658537
Matrix metalloproteinase-9 IC50 = 28790.0 nM 4.54 Inhibition of human recombinant MMP9 catalytic domain incubated for 20 mins by f... 22658537
Unchecked IC50 = 44810.0 nM 4.35 Inhibition of recombinant Plasmodium falciparum falcipain 2 after 30 mins by flu... 24530004
Plasmodium falciparum IC50 = 75540.0 nM 4.12 Antiplasmodial activity against chloroquine-sensitive blood stage Plasmodium fal... 24530004

Literature References

PubMed DOI Target Context # Activities
22658537 10.1016/j.bmc.2012.04.063 72 kDa type IV collagenase 2
22658537 10.1016/j.bmc.2012.04.063 Stromelysin-1 2
22658537 10.1016/j.bmc.2012.04.063 Matrix metalloproteinase-9 2
22658537 10.1016/j.bmc.2012.04.063 Macrophage metalloelastase 2
22658537 10.1016/j.bmc.2012.04.063 Collagenase 3 2
24530004 10.1016/j.bmcl.2014.01.074 Plasmodium falciparum 2
22658537 10.1016/j.bmc.2012.04.063 Interstitial collagenase 1
24530004 10.1016/j.bmcl.2014.01.074 Unchecked 1

Data from ChEMBL 36 via Core Engine