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Compound Detail

CHEMBL109770

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

Basic Information

ChEMBL ID CHEMBL109770
Phase Preclinical
Structure Type MOL
InChI Key MYFWCGILTGDUAM-LBPRGKRZSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

470.5
MW (Da)
3.00
ALogP
6
HBA
2
HBD
100.0
PSA (Ų)
0.70
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 C19H17F3N4O3S2
MW 470.50
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.74

Activity Summary

Ki 8 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Matrix metalloproteinase-9
CHEMBL321
 Ki 6.62 6.62 240.0 1
Neutrophil collagenase
CHEMBL4588
 Ki 6.58 6.58 260.0 1
Macrophage metalloelastase
CHEMBL4393
 Ki 6.52 6.52 300.0 2
Matrix metalloproteinase-14
CHEMBL3869
 Ki 6.41 6.325 390.0 2
Interstitial collagenase
CHEMBL332
 Ki 6.37 6.37 430.0 1
Collagenase 3
CHEMBL280
 Ki 6.24 6.24 570.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Matrix metalloproteinase-9 Ki = 240.0 nM 6.62 In vitro inhibition of human matrix metalloprotease-9 11563922
Neutrophil collagenase Ki = 260.0 nM 6.58 Inhibitory activity against matrix metalloprotease-8 11563922
Macrophage metalloelastase Ki = 300.0 nM 6.52 In Vitro inhibitory activity against the catalytic domain of the matrix metallop... 11563922
Macrophage metalloelastase Ki = 302.0 nM 6.52 Inhibition of MMP12 17275314
Matrix metalloproteinase-14 Ki = 390.0 nM 6.41 In vitro inhibitory activity against the ectodomain of the human matrix metallop... 11563922
Interstitial collagenase Ki = 430.0 nM 6.37 In vitro inhibitory activity against the catalytic domain of the human matrix me... 11563922
Collagenase 3 Ki = 570.0 nM 6.24 In Vitro inhibitory activity against the catalytic domain of the matrix metallop... 11563922
Matrix metalloproteinase-14 Ki = 580.0 nM 6.24 In vitro inhibitory activity against the catalytic domain of human matrix metall... 11563922

Literature References

PubMed DOI Target Context # Activities
11563922 10.1021/jm010887p Matrix metalloproteinase-14 2
11563922 10.1021/jm010887p Interstitial 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
17275314 10.1016/j.bmc.2007.01.011 Macrophage metalloelastase 1

Data from ChEMBL 36 via Core Engine