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Compound Detail

CHEMBL92767

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COc1ccc(S(=O)(=O)N2C[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2C(=O)NO)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL92767
Phase Preclinical
Structure Type MOL
InChI Key SSQXFNKOLMHXPO-QCNOEVLYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

362.4
MW (Da)
-2.34
ALogP
8
HBA
5
HBD
156.6
PSA (Ų)
0.29
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H18N2O8S
MW 362.36
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.38

Activity Summary

Ki 8 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Stromelysin-1
CHEMBL283
 Ki 8.77 8.27 1.7 2
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 Ki 7.15 7.15 71.0 2
Interstitial collagenase
CHEMBL332
 Ki 7.08 7.08 84.0 2
Matrix metalloproteinase-9
CHEMBL321
 Ki 6.8 6.8 157.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Stromelysin-1 Ki = 1.7 nM 8.77 Inhibition of recombinant human matrix metalloprotease-3 12873504
Stromelysin-1 Ki = 17.0 nM 7.77 Inhibition of recombinant human matrix metalloprotease-3 12873505
Disintegrin and metalloproteinase domain-containing protein 17 Ki = 71.0 nM 7.15 Inhibition of recombinant human TNF-alpha converting enzyme (TACE) 12873504
Disintegrin and metalloproteinase domain-containing protein 17 Ki = 71.0 nM 7.15 Inhibition of recombinant human tumor necrosis factor-alpha converting enzyme 12873505
Interstitial collagenase Ki = 84.0 nM 7.08 Inhibition of recombinant human matrix metalloprotease-1 12873504
Interstitial collagenase Ki = 84.0 nM 7.08 Inhibition of Recombinant human matrix metalloprotease-1 12873505
Matrix metalloproteinase-9 Ki = 157.0 nM 6.8 Inhibition of recombinant human matrix metalloprotease-9 12873504
Matrix metalloproteinase-9 Ki = 157.0 nM 6.8 Inhibition of recombinant human matrix metalloprotease-9 (gelatinase B) 12873505

Literature References

PubMed DOI Target Context # Activities
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
12873505 10.1016/s0960-894x(03)00531-6 Interstitial collagenase 1
12873505 10.1016/s0960-894x(03)00531-6 Stromelysin-1 1
12873505 10.1016/s0960-894x(03)00531-6 Matrix metalloproteinase-9 1
12873505 10.1016/s0960-894x(03)00531-6 Disintegrin and metalloproteinase domain-containing protein 17 1

Data from ChEMBL 36 via Core Engine