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Compound Detail

CHEMBL500351

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COc1ccc(CSc2nc(C)cc(O)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL500351
Phase Preclinical
Structure Type MOL
InChI Key XMFWHLZTTUUQHL-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

262.3
MW (Da)
2.79
ALogP
5
HBA
1
HBD
55.2
PSA (Ų)
0.68
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 C13H14N2O2S
MW 262.33
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -1.69

Activity Summary

IC50 3 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Collagenase 3
CHEMBL280
 IC50 5.8 5.29 1600.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Collagenase 3 IC50 = 1600.0 nM 5.8 Inhibition of human recombinant MMP13 by fluorogenic substrate assay 18364257
Collagenase 3 IC50 = 4300.0 nM 5.37 Inhibition of human recombinant MMP13 expressed in Escherichia coli 18358729
Collagenase 3 IC50 = 20000.0 nM 4.7 Inhibition of human recombinant MMP13 by HxBPyne probe-based competitive activit... 18364257

Literature References

PubMed DOI Target Context # Activities
18364257 10.1016/j.bmc.2008.03.018 Collagenase 3 3
18364257 10.1016/j.bmc.2008.03.018 Neutrophil collagenase 2
18364257 10.1016/j.bmc.2008.03.018 Matrix metalloproteinase-9 2
18358729 10.1016/j.bmc.2008.03.004 Collagenase 3 2
18364257 10.1016/j.bmc.2008.03.018 Macrophage metalloelastase 1
18358729 10.1016/j.bmc.2008.03.004 72 kDa type IV collagenase 1
18364257 10.1016/j.bmc.2008.03.018 Neprilysin 1
18364257 10.1016/j.bmc.2008.03.018 Matrix metalloproteinase-24 1
18364257 10.1016/j.bmc.2008.03.018 Matrix metalloproteinase-16 1
18364257 10.1016/j.bmc.2008.03.018 Matrix metalloproteinase-15 1
18364257 10.1016/j.bmc.2008.03.018 Matrix metalloproteinase-14 1
18364257 10.1016/j.bmc.2008.03.018 Stromelysin-3 1
18364257 10.1016/j.bmc.2008.03.018 Disintegrin and metalloproteinase domain-containing protein 8 1
18358729 10.1016/j.bmc.2008.03.004 Matrix metalloproteinase-9 1
18364257 10.1016/j.bmc.2008.03.018 Stromelysin-2 1
18358729 10.1016/j.bmc.2008.03.004 Stromelysin-1 1
18364257 10.1016/j.bmc.2008.03.018 Stromelysin-1 1
18364257 10.1016/j.bmc.2008.03.018 72 kDa type IV collagenase 1
18358729 10.1016/j.bmc.2008.03.004 Neutrophil collagenase 1
18358729 10.1016/j.bmc.2008.03.004 Interstitial collagenase 1

Data from ChEMBL 36 via Core Engine