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Compound Detail

CHEMBL109214

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Cc1ccc(C2=NN=C(NC(=O)[C@@H](C)NS(=O)(=O)c3ccccc3)SC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL109214
Phase Preclinical
Structure Type MOL
InChI Key PDKBAEDNMKVROV-CQSZACIVSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

416.5
MW (Da)
2.29
ALogP
6
HBA
2
HBD
100.0
PSA (Ų)
0.78
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 C19H20N4O3S2
MW 416.53
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.69

Activity Summary

Ki 9 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage metalloelastase
CHEMBL4393
 Ki 7.05 7.05 89.1 2
Matrix metalloproteinase-14
CHEMBL3869
 Ki 6.82 6.68 150.0 2
Matrix metalloproteinase-9
CHEMBL321
 Ki 6.68 6.68 210.0 1
Neutrophil collagenase
CHEMBL4588
 Ki 6.66 6.66 220.0 1
Collagenase 3
CHEMBL280
 Ki 6.5 6.5 320.0 1
72 kDa type IV collagenase
CHEMBL333
 Ki 6.36 6.36 440.0 1
Interstitial collagenase
CHEMBL332
 Ki 6.34 6.34 460.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Macrophage metalloelastase Ki = 90.0 nM 7.05 In Vitro inhibitory activity against the catalytic domain of the matrix metallop... 11563922
Macrophage metalloelastase Ki = 89.13 nM 7.05 Inhibition of MMP12 17275314
Matrix metalloproteinase-14 Ki = 150.0 nM 6.82 In vitro inhibitory activity against the ectodomain of the human matrix metallop... 11563922
Matrix metalloproteinase-9 Ki = 210.0 nM 6.68 In vitro inhibition of human matrix metalloprotease-9 11563922
Neutrophil collagenase Ki = 220.0 nM 6.66 Inhibitory activity against matrix metalloprotease-8 11563922
Matrix metalloproteinase-14 Ki = 290.0 nM 6.54 In vitro inhibitory activity against the catalytic domain of human matrix metall... 11563922
Collagenase 3 Ki = 320.0 nM 6.5 In Vitro inhibitory activity against the catalytic domain of the matrix metallop... 11563922
72 kDa type IV collagenase Ki = 440.0 nM 6.36 In vitro inhibitory activity against the catalytic domain of the human matrix me... 11563922
Interstitial collagenase Ki = 460.0 nM 6.34 In vitro inhibitory activity against the catalytic domain of the human matrix me... 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 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
17275314 10.1016/j.bmc.2007.01.011 Macrophage metalloelastase 1

Data from ChEMBL 36 via Core Engine