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Compound Detail

CHEMBL95305

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COc1cc(Oc2ccc(S(=O)(=O)N3CCSC(C)(C)[C@@H]3C(=O)NO)cc2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL95305
Phase Preclinical
Structure Type MOL
InChI Key DCDJWNFOPNVBIM-FQEVSTJZSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

512.6
MW (Da)
2.89
ALogP
9
HBA
2
HBD
123.6
PSA (Ų)
0.41
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28N2O8S2
MW 512.61
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.47

Activity Summary

IC50 9 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 8.82 7.5433 1.5 6
72 kDa type IV collagenase
CHEMBL333
 IC50 7.68 7.68 21.0 1
Interstitial collagenase
CHEMBL332
 IC50 7.58 7.58 26.0 1
THP-1
CHEMBL614245
 IC50 6.26 6.26 550.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 1.5 nM 8.82 Inhibitory concentration against Tumor necrosis factor alpha converting enzyme 11677124
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 1.5 nM 8.82 Inhibition of TACE (unknown origin) 28274635
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 1.585 nM 8.8 Inhibition of TACE (unknown origin) 28274635
72 kDa type IV collagenase IC50 = 21.0 nM 7.68 Inhibition against Matrix metalloprotease-2 11677124
Interstitial collagenase IC50 = 26.0 nM 7.58 Inhibitory concentration against Matrix metalloprotease-1 11677124
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 501.19 nM 6.3 Inhibition of TACE (unknown origin) by cell based assay 28274635
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 550.0 nM 6.26 Concentration required to inhibit the release of tumor necrosis factor -alpha (T... 11677124
THP-1 IC50 = 550.0 nM 6.26 Inhibition of LPS-induced TNFalpha production in human THP1 cells 19095454
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 550.0 nM 6.26 Inhibition of TACE (unknown origin) by cell based assay 28274635

Literature References

PubMed DOI Target Context # Activities
28274635 10.1016/j.bmcl.2017.02.035 Disintegrin and metalloproteinase domain-containing protein 17 4
11677124 10.1016/s0960-894x(01)00603-5 Disintegrin and metalloproteinase domain-containing protein 17 2
11677124 10.1016/s0960-894x(01)00603-5 Interstitial collagenase 1
11677124 10.1016/s0960-894x(01)00603-5 72 kDa type IV collagenase 1
19095454 10.1016/j.bmc.2008.11.067 THP-1 1

Data from ChEMBL 36 via Core Engine