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Compound Detail

CHEMBL5593176

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O=C(NCCC[C@@H](NS(=O)(=O)c1ccc(OCc2ccc(F)cc2Cl)cc1)C(=O)NO)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5593176
Phase Preclinical
Structure Type MOL
InChI Key GYSTVJYXBPSVIF-HSZRJFAPSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

550.0
MW (Da)
3.42
ALogP
6
HBA
4
HBD
133.8
PSA (Ų)
0.16
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25ClFN3O6S
MW 550.01
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.33

Activity Summary

Ki 6 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 Ki 8.1 8.1 8.0 1
A disintegrin and metalloproteinase with thrombospondin motifs 5
CHEMBL2285
 Ki 8.0 8.0 10.0 1
A disintegrin and metalloproteinase with thrombospondin motifs 4
CHEMBL2318
 Ki 7.51 7.51 31.0 1
A disintegrin and metalloproteinase with thrombospondin motifs 7
CHEMBL5724789
 Ki 7.16 7.16 70.0 1
A disintegrin and metalloproteinase with thrombospondin motifs 1
CHEMBL5133
 Ki 5.55 5.55 2800.0 1
Interstitial collagenase
CHEMBL332
 Ki 4.72 4.72 19000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Disintegrin and metalloproteinase domain-containing protein 17 Ki = 8.0 nM 8.1 Inhibition of recombinant human ADAM17 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Al... 39149096
A disintegrin and metalloproteinase with thrombospondin motifs 5 Ki = 10.0 nM 8.0 Inhibition of recombinant human full-length ADAMTS5 using FAM-Thr-Glu-Ser-Glu-Se... 39149096
A disintegrin and metalloproteinase with thrombospondin motifs 4 Ki = 31.0 nM 7.51 Inhibition of recombinant human full-length ADAMTS4 using 5,6 fluorescein[FAM]-A... 39149096
A disintegrin and metalloproteinase with thrombospondin motifs 7 Ki = 70.0 nM 7.16 Inhibition of recombinant human full-length ADAMTS7 truncated before the C-termi... 39149096
A disintegrin and metalloproteinase with thrombospondin motifs 1 Ki = 2800.0 nM 5.55 Inhibition of recombinant human full-length C-terminal FLAG tagged ADAMTS1 expre... 39149096
Interstitial collagenase Ki = 19000.0 nM 4.72 Inhibition of human activated MMP1 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Ar... 39149096

Literature References

PubMed DOI Target Context # Activities
39149096 10.1039/d4md00149d A disintegrin and metalloproteinase with thrombospondin motifs 7 1
39149096 10.1039/d4md00149d A disintegrin and metalloproteinase with thrombospondin motifs 5 1
39149096 10.1039/d4md00149d A disintegrin and metalloproteinase with thrombospondin motifs 4 1
39149096 10.1039/d4md00149d A disintegrin and metalloproteinase with thrombospondin motifs 1 1
39149096 10.1039/d4md00149d Interstitial collagenase 1
39149096 10.1039/d4md00149d Disintegrin and metalloproteinase domain-containing protein 17 1

Data from ChEMBL 36 via Core Engine