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Compound Detail

CHEMBL110970

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

Basic Information

ChEMBL ID CHEMBL110970
Phase Preclinical
Structure Type MOL
InChI Key WOIMZSMDPIJLFO-GFCCVEGCSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

481.4
MW (Da)
2.74
ALogP
6
HBA
2
HBD
100.0
PSA (Ų)
0.69
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 C18H17BrN4O3S2
MW 481.40
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.70

Activity Summary

Ki 9 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Matrix metalloproteinase-9
CHEMBL321
 Ki 7.4 7.4 40.0 1
Collagenase 3
CHEMBL280
 Ki 6.89 6.89 130.0 1
72 kDa type IV collagenase
CHEMBL333
 Ki 6.82 6.82 150.0 1
Matrix metalloproteinase-14
CHEMBL3869
 Ki 6.75 6.725 180.0 2
Neutrophil collagenase
CHEMBL4588
 Ki 6.68 6.68 210.0 1
Macrophage metalloelastase
CHEMBL4393
 Ki 6.47 6.47 338.8 2
Interstitial collagenase
CHEMBL332
 Ki 6.38 6.38 420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Matrix metalloproteinase-9 Ki = 40.0 nM 7.4 In vitro inhibition of human matrix metalloprotease-9 11563922
Collagenase 3 Ki = 130.0 nM 6.89 In Vitro inhibitory activity against the catalytic domain of the matrix metallop... 11563922
72 kDa type IV collagenase Ki = 150.0 nM 6.82 In vitro inhibitory activity against the catalytic domain of the human matrix me... 11563922
Matrix metalloproteinase-14 Ki = 180.0 nM 6.75 In vitro inhibitory activity against the ectodomain of the human matrix metallop... 11563922
Matrix metalloproteinase-14 Ki = 200.0 nM 6.7 Inhibition of matrix metalloprotease-14 11563922
Neutrophil collagenase Ki = 210.0 nM 6.68 Inhibitory activity against matrix metalloprotease-8 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
Interstitial collagenase Ki = 420.0 nM 6.38 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