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Compound Detail

CHEMBL419750

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COc1ccc(C2=NN=C(NC(=O)[C@H](C)NS(=O)(=O)c3ccccc3)SC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL419750
Phase Preclinical
Structure Type MOL
InChI Key VTRJTXRAOIMSTL-ZDUSSCGKSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

432.5
MW (Da)
1.99
ALogP
7
HBA
2
HBD
109.2
PSA (Ų)
0.73
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 C19H20N4O4S2
MW 432.53
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.55

Activity Summary

Ki 8 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neutrophil collagenase
CHEMBL4588
 Ki 6.75 6.75 180.0 1
Matrix metalloproteinase-9
CHEMBL321
 Ki 6.5 6.5 320.0 1
Macrophage metalloelastase
CHEMBL4393
 Ki 6.47 6.47 338.8 2
72 kDa type IV collagenase
CHEMBL333
 Ki 6.28 6.28 520.0 1
Interstitial collagenase
CHEMBL332
 Ki 6.24 6.24 580.0 1
Matrix metalloproteinase-14
CHEMBL3869
 Ki 6.23 6.23 590.0 1
Collagenase 3
CHEMBL280
 Ki 5.88 5.88 1330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neutrophil collagenase Ki = 180.0 nM 6.75 Inhibitory activity against matrix metalloprotease-8 11563922
Matrix metalloproteinase-9 Ki = 320.0 nM 6.5 In vitro inhibition of human matrix metalloprotease-9 11563922
Macrophage metalloelastase Ki = 340.0 nM 6.47 In Vitro inhibitory activity against the catalytic domain of the matrix metallop... 11563922
Macrophage metalloelastase Ki = 338.84 nM 6.47 Inhibition of MMP12 17275314
72 kDa type IV collagenase Ki = 520.0 nM 6.28 In vitro inhibitory activity against the catalytic domain of the human matrix me... 11563922
Interstitial collagenase Ki = 580.0 nM 6.24 In vitro inhibitory activity against the catalytic domain of the human matrix me... 11563922
Matrix metalloproteinase-14 Ki = 590.0 nM 6.23 In vitro inhibitory activity against the catalytic domain of human matrix metall... 11563922
Collagenase 3 Ki = 1330.0 nM 5.88 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