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Compound Detail

CHEMBL4094455

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C[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)NC[C@@]1(C2CC2)NC(=O)NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4094455
Phase Preclinical
Structure Type MOL
InChI Key NPTUUUXCZCQNQS-BTDLBPIBSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

383.4
MW (Da)
1.99
ALogP
3
HBA
3
HBD
87.3
PSA (Ų)
0.66
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 C18H20F3N3O3
MW 383.37
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -0.73

Activity Summary

IC50 8 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage metalloelastase
CHEMBL4393
 IC50 8.15 8.15 7.0 1
A disintegrin and metalloproteinase with thrombospondin motifs 4
CHEMBL2318
 IC50 7.92 7.92 12.0 1
A disintegrin and metalloproteinase with thrombospondin motifs 5
CHEMBL2285
 IC50 7.89 7.37 13.0 2
72 kDa type IV collagenase
CHEMBL333
 IC50 6.55 6.55 280.0 1
Collagenase 3
CHEMBL280
 IC50 6.47 6.47 340.0 1
Matrix metalloproteinase-14
CHEMBL3869
 IC50 5.8 5.8 1600.0 1
Stromelysin-1
CHEMBL283
 IC50 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Macrophage metalloelastase IC50 = 7.0 nM 8.15 Inhibition of human MMP12 using Mca-PQGL-(3-[2, 4-dinitrophenyl]-L-2, 3-diaminop... 28613895
A disintegrin and metalloproteinase with thrombospondin motifs 4 IC50 = 12.0 nM 7.92 Inhibition of human ADAMTS4 using VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG pe... 28613895
A disintegrin and metalloproteinase with thrombospondin motifs 5 IC50 = 13.0 nM 7.89 Inhibition of human ADAMTS5 using VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG pe... 28613895
A disintegrin and metalloproteinase with thrombospondin motifs 5 IC50 = 140.0 nM 6.85 Inhibition of human ADAMTS5 using VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG pe... 28613895
72 kDa type IV collagenase IC50 = 280.0 nM 6.55 Inhibition of human MMP2 using Mca-PQGL-(3-[2, 4-dinitrophenyl]-L-2, 3-diaminopr... 28613895
Collagenase 3 IC50 = 340.0 nM 6.47 Inhibition of human MMP13 using Mca-PQGL-(3-[2, 4-dinitrophenyl]-L-2, 3-diaminop... 28613895
Matrix metalloproteinase-14 IC50 = 1600.0 nM 5.8 Inhibition of human MMP14 using Mca-PQGL-(3-[2, 4-dinitrophenyl]-L-2, 3-diaminop... 28613895
Stromelysin-1 IC50 = 2000.0 nM 5.7 Inhibition of human MMP3 using Mca-PQGL-(3-[2, 4-dinitrophenyl]-L-2, 3-diaminopr... 28613895

Literature References

PubMed DOI Target Context # Activities
28613895 10.1021/acs.jmedchem.7b00650 A disintegrin and metalloproteinase with thrombospondin motifs 5 2
28613895 10.1021/acs.jmedchem.7b00650 A disintegrin and metalloproteinase with thrombospondin motifs 4 1
28613895 10.1021/acs.jmedchem.7b00650 72 kDa type IV collagenase 1
28613895 10.1021/acs.jmedchem.7b00650 Stromelysin-1 1
28613895 10.1021/acs.jmedchem.7b00650 Macrophage metalloelastase 1
28613895 10.1021/acs.jmedchem.7b00650 Collagenase 3 1
28613895 10.1021/acs.jmedchem.7b00650 Matrix metalloproteinase-14 1
28613895 10.1021/acs.jmedchem.7b00650 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine