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Compound Detail

CHEMBL3337869

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COc1cccc(CNC(=O)c2nc3ccccc3c(=O)[nH]2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3337869
Phase Preclinical
Structure Type MOL
InChI Key AARSEFXVCWMMKV-UHFFFAOYSA-N
4
Targets
15
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

309.3
MW (Da)
1.86
ALogP
4
HBA
2
HBD
84.1
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15N3O3
MW 309.33
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.24

Activity Summary

IC50 15 meas. best 8.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Collagenase 3
CHEMBL280
 IC50 8.25 8.03 5.6 3
72 kDa type IV collagenase
CHEMBL333
 IC50 6.52 6.52 300.0 4
Neutrophil collagenase
CHEMBL4588
 IC50 5.96 5.96 1100.0 4
Stromelysin-2
CHEMBL4270
 IC50 5.47 5.47 3400.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Collagenase 3 IC50 = 5.6 nM 8.25 Inhibition of recombinant human AMPA-activated MMP13 using Cy3-PLGLK(Cy5Q)AR-NH2... 27825552
Collagenase 3 IC50 = 12.0 nM 7.92 Inhibition of human recombinant MMP13 catalytic domain using fluorescence peptid... 25192810
Collagenase 3 IC50 = 12.0 nM 7.92 Inhibition of human recombinant MMP13 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate a... 25264600
72 kDa type IV collagenase IC50 = 300.0 nM 6.52 Inhibition of human recombinant MMP2 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate af... 25264600
72 kDa type IV collagenase IC50 = 300.0 nM 6.52 Inhibition of human recombinant MMP2 using fluorescence peptide Cy3-PLGLK(Cy5Q)A... 25192810
72 kDa type IV collagenase IC50 = 300.0 nM 6.52 Inhibition of recombinant human AMPA-activated MMP2 using Cy3-PLGLK(Cy5Q)AR-NH2 ... 27825552
72 kDa type IV collagenase IC50 = 300.0 nM 6.52 Inhibition of APMA-activated recombinant human MMP-2 using Cy3-PLGLK(Cy5Q)AR-NH2... 27966948
Neutrophil collagenase IC50 = 1100.0 nM 5.96 Inhibition of human recombinant MMP8 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate af... 25264600
Neutrophil collagenase IC50 = 1100.0 nM 5.96 Inhibition of human recombinant MMP8 using fluorescence peptide Cy3-PLGLK(Cy5Q)A... 25192810
Neutrophil collagenase IC50 = 1100.0 nM 5.96 Inhibition of recombinant human AMPA-activated MMP8 using Cy3-PLGLK(Cy5Q)AR-NH2 ... 27825552
Neutrophil collagenase IC50 = 1100.0 nM 5.96 Inhibition of APMA-activated recombinant human MMP-8 using Cy3-PLGLK(Cy5Q)AR-NH2... 27966948
Stromelysin-2 IC50 = 3400.0 nM 5.47 Inhibition of human recombinant MMP10 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate a... 25264600
Stromelysin-2 IC50 = 3400.0 nM 5.47 Inhibition of human recombinant MMP10 using fluorescence peptide Cy3-PLGLK(Cy5Q)... 25192810
Stromelysin-2 IC50 = 3400.0 nM 5.47 Inhibition of recombinant human AMPA-activated MMP10 using Cy3-PLGLK(Cy5Q)AR-NH2... 27825552
Stromelysin-2 IC50 = 3400.0 nM 5.47 Inhibition of APMA-activated recombinant human MMP-10 using Cy3-PLGLK(Cy5Q)AR-NH... 27966948

Literature References

PubMed DOI Target Context # Activities
27966948 10.1021/acs.jmedchem.6b01007 Unchecked 7
25264600 10.1021/jm500981k Collagenase 3 1
25192810 10.1016/j.bmc.2014.07.025 Disintegrin and metalloproteinase domain-containing protein 17 1
25192810 10.1016/j.bmc.2014.07.025 Matrix metalloproteinase-14 1
25192810 10.1016/j.bmc.2014.07.025 Stromelysin-2 1
25192810 10.1016/j.bmc.2014.07.025 Matrix metalloproteinase-9 1
25192810 10.1016/j.bmc.2014.07.025 Neutrophil collagenase 1
25192810 10.1016/j.bmc.2014.07.025 Matrilysin 1
25192810 10.1016/j.bmc.2014.07.025 Stromelysin-1 1
25192810 10.1016/j.bmc.2014.07.025 72 kDa type IV collagenase 1
25192810 10.1016/j.bmc.2014.07.025 Interstitial collagenase 1
25192810 10.1016/j.bmc.2014.07.025 Collagenase 3 1
25264600 10.1021/jm500981k Interstitial collagenase 1
25264600 10.1021/jm500981k 72 kDa type IV collagenase 1
25264600 10.1021/jm500981k Stromelysin-1 1
25264600 10.1021/jm500981k Matrilysin 1
25264600 10.1021/jm500981k Neutrophil collagenase 1
25264600 10.1021/jm500981k Matrix metalloproteinase-9 1
25264600 10.1021/jm500981k Stromelysin-2 1
25264600 10.1021/jm500981k Matrix metalloproteinase-14 1

Data from ChEMBL 36 via Core Engine