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Compound Detail

CHEMBL2348091

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O=C(O)CCc1sc(/C=C2\NC(=O)CS2)nc1-c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2348091
Phase Preclinical
Structure Type MOL
InChI Key FXCKSJPZDBQRLO-KPKJPENVSA-N
5
Targets
8
Activities
1
Assay Types
2
PK Parameters
18
Publications
0
Known Names

Molecular Properties

347.4
MW (Da)
2.38
ALogP
6
HBA
2
HBD
92.2
PSA (Ų)
0.86
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 C15H13N3O3S2
MW 347.42
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.66

Activity Summary

IC50 8 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A disintegrin and metalloproteinase with thrombospondin motifs 5
CHEMBL2285
 IC50 6.64 6.64 230.0 2
A disintegrin and metalloproteinase with thrombospondin motifs 13
CHEMBL2346492
 IC50 4.7 4.7 20000.0 1
A disintegrin and metalloproteinase with thrombospondin motifs 5
CHEMBL2673
 IC50 4.66 4.66 22000.0 1
A disintegrin and metalloproteinase with thrombospondin motifs 4
CHEMBL2318
 IC50 4.64 4.64 23000.0 2
Matrix metalloproteinase-14
CHEMBL3869
 IC50 4.62 4.62 24000.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL - mL.min-1.kg-1 Rattus norvegicus
CL 2.7 mL.min-1.kg-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A disintegrin and metalloproteinase with thrombospondin motifs 5 IC50 = 230.0 nM 6.64 Inhibition of human His-tagged ADAMTS-5 using QF-peptide as substrate by FRET me... 23453070
A disintegrin and metalloproteinase with thrombospondin motifs 5 IC50 = 230.0 nM 6.64 Inhibition of human recombinant ADAMTS-5 using interglobular domain peptide of a... 24316668
A disintegrin and metalloproteinase with thrombospondin motifs 13 IC50 = 20000.0 nM 4.7 Inhibition of ADAMTS-13 (unknown origin) 23453070
A disintegrin and metalloproteinase with thrombospondin motifs 5 IC50 = 22000.0 nM 4.66 Ex vivo inhibition of ADAMTS-5-mediated aggrecan degradation in IL-1-stimulated ... 23453070
A disintegrin and metalloproteinase with thrombospondin motifs 4 IC50 = 23000.0 nM 4.64 Inhibition of ADAMTS-4 (unknown origin) by FRET method 23453070
A disintegrin and metalloproteinase with thrombospondin motifs 4 IC50 = 23000.0 nM 4.64 Inhibition of human recombinant ADAMTS-4 using interglobular domain peptide of a... 24316668
Matrix metalloproteinase-14 IC50 = 24000.0 nM 4.62 Inhibition of MMP14 (unknown origin) by FRET method 23453070
Matrix metalloproteinase-14 IC50 = 24000.0 nM 4.62 Inhibition of human recombinant MMP-14 using fluorescence peptide matrix as subs... 24316668

Literature References

PubMed DOI Target Context # Activities
23453070 10.1016/j.bmcl.2013.01.121 A disintegrin and metalloproteinase with thrombospondin motifs 5 3
23453070 10.1016/j.bmcl.2013.01.121 A disintegrin and metalloproteinase with thrombospondin motifs 4 1
24316668 10.1016/j.ejmech.2013.10.075 A disintegrin and metalloproteinase with thrombospondin motifs 5 1
24316668 10.1016/j.ejmech.2013.10.075 A disintegrin and metalloproteinase with thrombospondin motifs 4 1
24316668 10.1016/j.ejmech.2013.10.075 72 kDa type IV collagenase 1
24316668 10.1016/j.ejmech.2013.10.075 Stromelysin-1 1
24316668 10.1016/j.ejmech.2013.10.075 Matrix metalloproteinase-14 1
24316668 10.1016/j.ejmech.2013.10.075 Disintegrin and metalloproteinase domain-containing protein 17 1
24316668 10.1016/j.ejmech.2013.10.075 ADMET 1
24316668 10.1016/j.ejmech.2013.10.075 No relevant target 1
23453070 10.1016/j.bmcl.2013.01.121 A disintegrin and metalloproteinase with thrombospondin motifs 13 1
23453070 10.1016/j.bmcl.2013.01.121 72 kDa type IV collagenase 1
23453070 10.1016/j.bmcl.2013.01.121 Stromelysin-1 1
23453070 10.1016/j.bmcl.2013.01.121 Matrix metalloproteinase-14 1
23453070 10.1016/j.bmcl.2013.01.121 Disintegrin and metalloproteinase domain-containing protein 17 1
23453070 10.1016/j.bmcl.2013.01.121 Homo sapiens 1
23453070 10.1016/j.bmcl.2013.01.121 Rattus norvegicus 1
23453070 10.1016/j.bmcl.2013.01.121 MDCK 1

Data from ChEMBL 36 via Core Engine