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Compound Detail

CHEMBL1532097

DIHYDRODAPHNODORIN B
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O=C(c1c(O)cc(O)cc1O)C1c2c(cc(O)c3c2O[C@H](c2ccc(O)cc2)[C@@H](O)C3)OC1c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1532097
Name DIHYDRODAPHNODORIN B
Phase Preclinical
Structure Type MOL
InChI Key YXPCHLHMGOFXRA-DHGPJANISA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

544.5
MW (Da)
4.06
ALogP
10
HBA
7
HBD
177.1
PSA (Ų)
0.19
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C30H24O10
MW 544.51
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness 1.47

Activity Summary

IC50 8 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Intestinal-type alkaline phosphatase
CHEMBL3151
 IC50 5.14 5.14 7210.0 1
Matrix metalloproteinase-9
CHEMBL321
 IC50 4.99 4.99 10170.0 1
72 kDa type IV collagenase
CHEMBL333
 IC50 4.85 4.85 14110.0 1
Intestinal-type alkaline phosphatase
CHEMBL5573
 IC50 4.74 4.74 18300.0 1
Alkaline phosphatase, tissue-nonspecific isozyme
CHEMBL5979
 IC50 4.71 4.71 19700.0 1
Alkaline phosphatase, germ cell type
CHEMBL3402
 IC50 4.63 4.63 23200.0 1
Stromelysin-1
CHEMBL283
 IC50 4.59 4.59 25550.0 1
Collagenase 3
CHEMBL280
 IC50 4.36 4.36 43550.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Intestinal-type alkaline phosphatase IC50 = 7210.0 nM 5.14 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ... -
Matrix metalloproteinase-9 IC50 = 10170.0 nM 4.99 Inhibition of human recombinant MMP9 catalytic domain incubated for 20 mins by f... 22658537
72 kDa type IV collagenase IC50 = 14110.0 nM 4.85 Inhibition of human recombinant MMP2 catalytic domain incubated for 20 mins by f... 22658537
Intestinal-type alkaline phosphatase IC50 = 18300.0 nM 4.74 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intesti... -
Alkaline phosphatase, tissue-nonspecific isozyme IC50 = 19700.0 nM 4.71 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intesti... -
Alkaline phosphatase, germ cell type IC50 = 23200.0 nM 4.63 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intesti... -
Stromelysin-1 IC50 = 25550.0 nM 4.59 Inhibition of human recombinant MMP3 catalytic domain incubated for 20 mins by f... 22658537
Collagenase 3 IC50 = 43550.0 nM 4.36 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 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 Collagenase 3 2
22658537 10.1016/j.bmc.2012.04.063 Interstitial collagenase 1
22658537 10.1016/j.bmc.2012.04.063 Macrophage metalloelastase 1

Data from ChEMBL 36 via Core Engine