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Compound Detail

CHEMBL2337698

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O=C(CNS(=O)(=O)c1ccc(OCc2ccc(F)cc2Cl)cc1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2337698
Phase Preclinical
Structure Type MOL
InChI Key CHTZMALPRVCUIK-UHFFFAOYSA-N
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

388.8
MW (Da)
1.84
ALogP
5
HBA
3
HBD
104.7
PSA (Ų)
0.50
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H14ClFN2O5S
MW 388.80
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.77

Activity Summary

IC50 5 meas. best 7.46
Ki 1 meas. best 7.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A disintegrin and metalloproteinase with thrombospondin motifs 5
CHEMBL2285
 IC50 7.46 7.46 35.0 1
72 kDa type IV collagenase
CHEMBL333
 IC50 7.34 7.34 46.0 1
Collagenase 3
CHEMBL280
 IC50 7.21 7.21 62.0 1
A disintegrin and metalloproteinase with thrombospondin motifs 5
CHEMBL2285
 Ki 7.11 7.11 77.0 1
A disintegrin and metalloproteinase with thrombospondin motifs 4
CHEMBL2318
 IC50 7.1 7.1 80.0 1
Matrix metalloproteinase-14
CHEMBL3869
 IC50 5.43 5.43 3700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A disintegrin and metalloproteinase with thrombospondin motifs 5 IC50 = 35.0 nM 7.46 Inhibition of human recombinant ADAMTS5 expressed in HEK293 cells using Abz-TESE... 23376997
72 kDa type IV collagenase IC50 = 46.0 nM 7.34 Inhibition of human recombinant MMP2 using Mca-Lys-Pro- Leu-Gly-Leu-Dap(Dnp)-Ala... 23376997
Collagenase 3 IC50 = 62.0 nM 7.21 Inhibition of human recombinant MMP13 using Mca-Lys-Pro- Leu-Gly-Leu-Dap(Dnp)-Al... 23376997
A disintegrin and metalloproteinase with thrombospondin motifs 5 Ki = 77.0 nM 7.11 Inhibition of human recombinant ADAMTS5 using bovine nasal cartilage aggrecan as... 23376997
A disintegrin and metalloproteinase with thrombospondin motifs 4 IC50 = 80.0 nM 7.1 Inhibition of human recombinant ADAMTS4 expressed in HEk293 cells using FAM-AEwL... 23376997
Matrix metalloproteinase-14 IC50 = 3700.0 nM 5.43 Inhibition of human recombinant MMP14 catalytic domain using Mca-Lys-Pro- Leu-Gl... 23376997

Literature References

PubMed DOI Target Context # Activities
23376997 10.1016/j.ejmech.2012.12.058 Unchecked 5
23376997 10.1016/j.ejmech.2012.12.058 A disintegrin and metalloproteinase with thrombospondin motifs 5 4
23376997 10.1016/j.ejmech.2012.12.058 Interstitial collagenase 1
23376997 10.1016/j.ejmech.2012.12.058 ADMET 1
23376997 10.1016/j.ejmech.2012.12.058 Matrix metalloproteinase-14 1
23376997 10.1016/j.ejmech.2012.12.058 Collagenase 3 1
23376997 10.1016/j.ejmech.2012.12.058 72 kDa type IV collagenase 1
23376997 10.1016/j.ejmech.2012.12.058 A disintegrin and metalloproteinase with thrombospondin motifs 4 1

Data from ChEMBL 36 via Core Engine