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Compound Detail

CHEMBL109579

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C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(F)cc2)CS1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL109579
Phase Preclinical
Structure Type MOL
InChI Key LEDMBBYIVRLZAS-LBPRGKRZSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

420.5
MW (Da)
2.12
ALogP
6
HBA
2
HBD
100.0
PSA (Ų)
0.77
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17FN4O3S2
MW 420.49
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.87

Activity Summary

Ki 8 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Matrix metalloproteinase-9
CHEMBL321
 Ki 6.8 6.8 160.0 1
Neutrophil collagenase
CHEMBL4588
 Ki 6.72 6.72 190.0 1
Macrophage metalloelastase
CHEMBL4393
 Ki 6.55 6.55 280.0 2
Interstitial collagenase
CHEMBL332
 Ki 6.36 6.36 440.0 1
Matrix metalloproteinase-14
CHEMBL3869
 Ki 6.36 6.36 440.0 1
72 kDa type IV collagenase
CHEMBL333
 Ki 6.35 6.35 450.0 1
Collagenase 3
CHEMBL280
 Ki 6.19 6.19 650.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Matrix metalloproteinase-9 Ki = 160.0 nM 6.8 In vitro inhibition of human matrix metalloprotease-9 11563922
Neutrophil collagenase Ki = 190.0 nM 6.72 Inhibitory activity against matrix metalloprotease-8 11563922
Macrophage metalloelastase Ki = 280.0 nM 6.55 In Vitro inhibitory activity against the catalytic domain of the matrix metallop... 11563922
Macrophage metalloelastase Ki = 281.84 nM 6.55 Inhibition of MMP12 17275314
Interstitial collagenase Ki = 440.0 nM 6.36 In vitro inhibitory activity against the catalytic domain of the human matrix me... 11563922
Matrix metalloproteinase-14 Ki = 440.0 nM 6.36 In vitro inhibitory activity against the catalytic domain of human matrix metall... 11563922
72 kDa type IV collagenase Ki = 450.0 nM 6.35 In vitro inhibitory activity against the catalytic domain of the human matrix me... 11563922
Collagenase 3 Ki = 650.0 nM 6.19 In Vitro inhibitory activity against the catalytic domain of the matrix metallop... 11563922

Literature References

PubMed DOI Target Context # Activities
11563922 10.1021/jm010887p Interstitial collagenase 1
11563922 10.1021/jm010887p 72 kDa type IV collagenase 1
11563922 10.1021/jm010887p Neutrophil collagenase 1
11563922 10.1021/jm010887p Matrix metalloproteinase-9 1
11563922 10.1021/jm010887p Macrophage metalloelastase 1
11563922 10.1021/jm010887p Collagenase 3 1
11563922 10.1021/jm010887p Matrix metalloproteinase-14 1
17275314 10.1016/j.bmc.2007.01.011 Macrophage metalloelastase 1

Data from ChEMBL 36 via Core Engine