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Compound Detail

CHEMBL2048506

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CCCCOC(=O)[C@H]1c2c(/C=C/C(=O)O[C@H](Cc3ccc(O)c(O)c3)C(=O)O)ccc(O)c2O[C@@H]1c1ccc(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2048506
Phase Preclinical
Structure Type MOL
InChI Key QWHMMEKTFNJGTI-GNBMGSNXSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

594.6
MW (Da)
4.03
ALogP
11
HBA
6
HBD
200.3
PSA (Ų)
0.08
QED
3
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C31H30O12
MW 594.57
Aromatic Rings 3
Heavy Atoms 43
NP-Likeness 1.16

Activity Summary

IC50 7 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage metalloelastase
CHEMBL4393
 IC50 5.75 5.75 1790.0 1
Unchecked
CHEMBL612545
 IC50 5.5 5.5 3180.0 1
Interstitial collagenase
CHEMBL332
 IC50 5.49 5.49 3250.0 1
Matrix metalloproteinase-9
CHEMBL321
 IC50 5.46 5.46 3460.0 1
Stromelysin-1
CHEMBL283
 IC50 4.83 4.83 14810.0 1
72 kDa type IV collagenase
CHEMBL333
 IC50 4.81 4.81 15470.0 1
Collagenase 3
CHEMBL280
 IC50 4.61 4.61 24490.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Macrophage metalloelastase IC50 = 1790.0 nM 5.75 Inhibition of human recombinant MMP12 catalytic domain incubated for 20 mins by ... 22658537
Unchecked IC50 = 3180.0 nM 5.5 Inhibition of recombinant Plasmodium falciparum falcipain 2 after 30 mins by flu... 24530004
Interstitial collagenase IC50 = 3250.0 nM 5.49 Inhibition of human recombinant MMP1 catalytic domain incubated for 20 mins by f... 22658537
Matrix metalloproteinase-9 IC50 = 3460.0 nM 5.46 Inhibition of human recombinant MMP9 catalytic domain incubated for 20 mins by f... 22658537
Stromelysin-1 IC50 = 14810.0 nM 4.83 Inhibition of human recombinant MMP3 catalytic domain incubated for 20 mins by f... 22658537
72 kDa type IV collagenase IC50 = 15470.0 nM 4.81 Inhibition of human recombinant MMP2 catalytic domain incubated for 20 mins by f... 22658537
Collagenase 3 IC50 = 24490.0 nM 4.61 Inhibition of human recombinant MMP13 catalytic domain incubated for 20 mins by ... 22658537

Literature References

PubMed DOI Target Context # Activities
22658537 10.1016/j.bmc.2012.04.063 Interstitial collagenase 2
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
24530004 10.1016/j.bmcl.2014.01.074 Unchecked 1

Data from ChEMBL 36 via Core Engine