Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1683463

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1cc(C(F)(F)F)cnc1CCC1CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c2ncc(F)cn2)N(O)C=O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1683463
Phase Preclinical
Structure Type MOL
InChI Key SVXOKXGEZUGFFS-UUOWRZLLSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

575.6
MW (Da)
4.11
ALogP
7
HBA
1
HBD
116.6
PSA (Ų)
0.19
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H33F4N5O4S
MW 575.63
Aromatic Rings 2
Heavy Atoms 39
NP-Likeness -0.89

Activity Summary

IC50 6 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A disintegrin and metalloproteinase with thrombospondin motifs 4
CHEMBL2318
 IC50 8.68 8.68 2.1 2
72 kDa type IV collagenase
CHEMBL333
 IC50 5.6 5.6 2500.0 1
Collagenase 3
CHEMBL280
 IC50 5.21 5.21 6100.0 1
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 4.62 4.62 24000.0 1
Matrix metalloproteinase-14
CHEMBL3869
 IC50 4.4 4.4 40000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A disintegrin and metalloproteinase with thrombospondin motifs 4 IC50 = 2.1 nM 8.68 Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in f... 21300546
A disintegrin and metalloproteinase with thrombospondin motifs 4 IC50 = 2.1 nM 8.68 Immunoblotting: Protein concentrations were measured using the Micro BCA Protein... -
72 kDa type IV collagenase IC50 = 2500.0 nM 5.6 Inhibition of recombinant human MMP2 assessed as substrate cleavage by measuring... 21300546
Collagenase 3 IC50 = 6100.0 nM 5.21 Inhibition of recombinant human MMP13 assessed as substrate cleavage by measurin... 21300546
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 24000.0 nM 4.62 Inhibition of TACE assessed as substrate cleavage by measuring increase in fluor... 21300546
Matrix metalloproteinase-14 IC50 = 40000.0 nM 4.4 Inhibition of recombinant human MMP14 assessed as substrate cleavage by measurin... 21300546

Literature References

PubMed DOI Target Context # Activities
21300546 10.1016/j.bmcl.2011.01.036 A disintegrin and metalloproteinase with thrombospondin motifs 4 1
21300546 10.1016/j.bmcl.2011.01.036 72 kDa type IV collagenase 1
21300546 10.1016/j.bmcl.2011.01.036 Collagenase 3 1
21300546 10.1016/j.bmcl.2011.01.036 Disintegrin and metalloproteinase domain-containing protein 17 1
21300546 10.1016/j.bmcl.2011.01.036 Matrix metalloproteinase-14 1
21300546 10.1016/j.bmcl.2011.01.036 Interstitial collagenase 1

Data from ChEMBL 36 via Core Engine