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Compound Detail

CHEMBL3955430

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O=C(NCc1cccc(N2CCN(C(=O)Cc3n[nH]c(=O)[nH]3)CC2)c1)c1nc2ccccc2c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3955430
Phase Preclinical
Structure Type MOL
InChI Key FMEMUXYNXWETSE-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

488.5
MW (Da)
0.16
ALogP
7
HBA
4
HBD
159.9
PSA (Ų)
0.30
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24N8O4
MW 488.51
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.60

Activity Summary

IC50 8 meas. best 9.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Collagenase 3
CHEMBL280
 IC50 9.96 9.96 0.1 1
Neutrophil collagenase
CHEMBL4588
 IC50 8.41 8.41 3.9 1
Stromelysin-2
CHEMBL4270
 IC50 8.21 8.21 6.2 1
72 kDa type IV collagenase
CHEMBL333
 IC50 8.0 8.0 10.0 1
Stromelysin-1
CHEMBL283
 IC50 7.64 7.64 23.0 1
Macrophage metalloelastase
CHEMBL4393
 IC50 6.58 6.58 260.0 1
Matrix metalloproteinase-9
CHEMBL321
 IC50 5.54 5.54 2900.0 1
Matrix metalloproteinase-14
CHEMBL3869
 IC50 5.05 5.05 8900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Collagenase 3 IC50 = 0.11 nM 9.96 Inhibition of recombinant human AMPA-activated MMP13 using Cy3-PLGLK(Cy5Q)AR-NH2... 27825552
Neutrophil collagenase IC50 = 3.9 nM 8.41 Inhibition of recombinant human AMPA-activated MMP8 using Cy3-PLGLK(Cy5Q)AR-NH2 ... 27825552
Stromelysin-2 IC50 = 6.2 nM 8.21 Inhibition of recombinant human AMPA-activated MMP10 using Cy3-PLGLK(Cy5Q)AR-NH2... 27825552
72 kDa type IV collagenase IC50 = 10.0 nM 8.0 Inhibition of recombinant human AMPA-activated MMP2 using Cy3-PLGLK(Cy5Q)AR-NH2 ... 27825552
Stromelysin-1 IC50 = 23.0 nM 7.64 Inhibition of recombinant human AMPA-activated MMP3 using Cy3-PLGLK(Cy5Q)AR-NH2 ... 27825552
Macrophage metalloelastase IC50 = 260.0 nM 6.58 Inhibition of recombinant human AMPA-activated MMP12 using Cy3-PLGLK(Cy5Q)AR-NH2... 27825552
Matrix metalloproteinase-9 IC50 = 2900.0 nM 5.54 Inhibition of recombinant human AMPA-activated MMP9 using Cy3-PLGLK(Cy5Q)AR-NH2 ... 27825552
Matrix metalloproteinase-14 IC50 = 8900.0 nM 5.05 Inhibition of recombinant human GST-tagged MMP14 using Cy3-PLGLK(Cy5Q)AR-NH2 as ... 27825552

Literature References

PubMed DOI Target Context # Activities
27825552 10.1016/j.bmc.2016.09.009 Collagenase 3 1
27825552 10.1016/j.bmc.2016.09.009 Neutrophil collagenase 1
27825552 10.1016/j.bmc.2016.09.009 Stromelysin-2 1
27825552 10.1016/j.bmc.2016.09.009 72 kDa type IV collagenase 1
27825552 10.1016/j.bmc.2016.09.009 Stromelysin-1 1
27825552 10.1016/j.bmc.2016.09.009 Unchecked 1
27825552 10.1016/j.bmc.2016.09.009 Macrophage metalloelastase 1
27825552 10.1016/j.bmc.2016.09.009 Matrix metalloproteinase-9 1
27825552 10.1016/j.bmc.2016.09.009 Matrix metalloproteinase-14 1
27825552 10.1016/j.bmc.2016.09.009 Interstitial collagenase 1
27825552 10.1016/j.bmc.2016.09.009 Matrilysin 1
27825552 10.1016/j.bmc.2016.09.009 Disintegrin and metalloproteinase domain-containing protein 17 1

Data from ChEMBL 36 via Core Engine