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Compound Detail

CHEMBL111450

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

Basic Information

ChEMBL ID CHEMBL111450
Phase Preclinical
Structure Type MOL
InChI Key IIABJCHWKFZJBK-CYBMUJFWSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

427.5
MW (Da)
1.85
ALogP
7
HBA
2
HBD
123.8
PSA (Ų)
0.75
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 C19H17N5O3S2
MW 427.51
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.87

Activity Summary

Ki 9 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Matrix metalloproteinase-9
CHEMBL321
 Ki 7.1 7.1 80.0 1
Collagenase 3
CHEMBL280
 Ki 6.68 6.68 210.0 1
72 kDa type IV collagenase
CHEMBL333
 Ki 6.68 6.68 210.0 1
Neutrophil collagenase
CHEMBL4588
 Ki 6.64 6.64 230.0 1
Matrix metalloproteinase-14
CHEMBL3869
 Ki 6.62 6.51 240.0 2
Macrophage metalloelastase
CHEMBL4393
 Ki 6.44 6.44 360.0 2
Interstitial collagenase
CHEMBL332
 Ki 6.4 6.4 400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Matrix metalloproteinase-9 Ki = 80.0 nM 7.1 In vitro inhibition of human matrix metalloprotease-9 11563922
72 kDa type IV collagenase Ki = 210.0 nM 6.68 In vitro inhibitory activity against the catalytic domain of the human matrix me... 11563922
Collagenase 3 Ki = 210.0 nM 6.68 In Vitro inhibitory activity against the catalytic domain of the matrix metallop... 11563922
Neutrophil collagenase Ki = 230.0 nM 6.64 Inhibitory activity against matrix metalloprotease-8 11563922
Matrix metalloproteinase-14 Ki = 240.0 nM 6.62 Inhibition of matrix metalloprotease-14 11563922
Macrophage metalloelastase Ki = 360.0 nM 6.44 In Vitro inhibitory activity against the catalytic domain of the matrix metallop... 11563922
Macrophage metalloelastase Ki = 363.08 nM 6.44 Inhibition of MMP12 17275314
Interstitial collagenase Ki = 400.0 nM 6.4 In vitro inhibitory activity against the catalytic domain of the human matrix me... 11563922
Matrix metalloproteinase-14 Ki = 400.0 nM 6.4 In vitro inhibitory activity against the ectodomain of the human matrix metallop... 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