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Compound Detail

CHEMBL61193

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O=C(NO)[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL61193
Phase Preclinical
Structure Type MOL
InChI Key WLWNRAWQDZRXMB-YLFCFFPRSA-N
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

424.4
MW (Da)
-0.56
ALogP
8
HBA
5
HBD
156.6
PSA (Ų)
0.32
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 C18H20N2O8S
MW 424.43
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.44

Activity Summary

Ki 10 meas. best 10.22
IC50 1 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Matrix metalloproteinase-9
CHEMBL321
 Ki 10.22 10.2167 0.1 3
Stromelysin-1
CHEMBL283
 Ki 9.29 9.29 0.5 2
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 Ki 8.64 8.64 2.3 3
Interstitial collagenase
CHEMBL332
 Ki 8.1 8.1 8.0 2
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 6.46 6.46 350.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Matrix metalloproteinase-9 Ki = 0.06 nM 10.22 Inhibition of recombinant human matrix metalloprotease-9 12873504
Matrix metalloproteinase-9 Ki = 0.06 nM 10.22 Inhibition of human recombinant matrix metalloprotease 9 15055993
Matrix metalloproteinase-9 Ki = 0.061 nM 10.21 Inhibition of MMP9 19095454
Stromelysin-1 Ki = 0.51 nM 9.29 Inhibition of recombinant human matrix metalloprotease-3 12873504
Stromelysin-1 Ki = 0.51 nM 9.29 Inhibition of human recombinant matrix metalloprotease 3 15055993
Disintegrin and metalloproteinase domain-containing protein 17 Ki = 2.3 nM 8.64 Inhibition of recombinant human TNF-alpha converting enzyme 12873504
Disintegrin and metalloproteinase domain-containing protein 17 Ki = 2.3 nM 8.64 Inhibition of human tumor necrosis factor alpha converting enzyme 15055993
Disintegrin and metalloproteinase domain-containing protein 17 Ki = 2.3 nM 8.64 Inhibition of TACE 19095454
Interstitial collagenase Ki = 8.0 nM 8.1 Inhibition of recombinant human matrix metalloprotease-1 12873504
Interstitial collagenase Ki = 8.0 nM 8.1 Inhibition of human recombinant matrix metalloprotease 1 15055993
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 350.0 nM 6.46 Inhibition of heparin-binding HB-EGF shedding 15055993

Literature References

PubMed DOI Target Context # Activities
15055993 10.1021/jm0304313 Disintegrin and metalloproteinase domain-containing protein 17 2
12873504 10.1016/s0960-894x(03)00530-4 Interstitial collagenase 1
12873504 10.1016/s0960-894x(03)00530-4 Stromelysin-1 1
12873504 10.1016/s0960-894x(03)00530-4 Matrix metalloproteinase-9 1
12873504 10.1016/s0960-894x(03)00530-4 Disintegrin and metalloproteinase domain-containing protein 17 1
15055993 10.1021/jm0304313 Interstitial collagenase 1
15055993 10.1021/jm0304313 Stromelysin-1 1
15055993 10.1021/jm0304313 Matrix metalloproteinase-9 1
19095454 10.1016/j.bmc.2008.11.067 Disintegrin and metalloproteinase domain-containing protein 17 1
19095454 10.1016/j.bmc.2008.11.067 Matrix metalloproteinase-9 1

Data from ChEMBL 36 via Core Engine