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Compound Detail

CHEMBL5589804

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O=C(NO)[C@H](NS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CCN(C(=O)c2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5589804
Phase Preclinical
Structure Type MOL
InChI Key GNBHJTYIJMLFLC-XMMPIXPASA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

561.6
MW (Da)
4.08
ALogP
5
HBA
3
HBD
115.8
PSA (Ų)
0.30
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H26F3N3O5S
MW 561.58
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -1.15

Activity Summary

Ki 6 meas. best 8.05
IC50 2 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A disintegrin and metalloproteinase with thrombospondin motifs 7
CHEMBL5724789
 Ki 8.05 8.05 9.0 1
A disintegrin and metalloproteinase with thrombospondin motifs 7
CHEMBL5724789
 IC50 7.3 7.26 50.0 2
A disintegrin and metalloproteinase with thrombospondin motifs 4
CHEMBL2318
 Ki 7.22 7.22 60.0 1
A disintegrin and metalloproteinase with thrombospondin motifs 1
CHEMBL5133
 Ki 7.16 7.16 70.0 1
Interstitial collagenase
CHEMBL332
 Ki 7.05 7.05 90.0 1
A disintegrin and metalloproteinase with thrombospondin motifs 5
CHEMBL2285
 Ki 6.96 6.96 110.0 1
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 Ki 6.89 6.89 130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A disintegrin and metalloproteinase with thrombospondin motifs 7 Ki = 9.0 nM 8.05 Inhibition of recombinant human full-length ADAMTS7 truncated before the C-termi... 39149096
A disintegrin and metalloproteinase with thrombospondin motifs 7 IC50 = 50.0 nM 7.3 Inhibition of ADAMTS7 (unknown origin) proteolytic activity assessed as reductio... 39149096
A disintegrin and metalloproteinase with thrombospondin motifs 7 IC50 = 60.0 nM 7.22 Inhibition of ADAMTS7 (unknown origin) proteolytic activity assessed as increase... 39149096
A disintegrin and metalloproteinase with thrombospondin motifs 4 Ki = 60.0 nM 7.22 Inhibition of recombinant human full-length ADAMTS4 using 5,6 fluorescein[FAM]-A... 39149096
A disintegrin and metalloproteinase with thrombospondin motifs 1 Ki = 70.0 nM 7.16 Inhibition of recombinant human full-length C-terminal FLAG tagged ADAMTS1 expre... 39149096
Interstitial collagenase Ki = 90.0 nM 7.05 Inhibition of human activated MMP1 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Ar... 39149096
A disintegrin and metalloproteinase with thrombospondin motifs 5 Ki = 110.0 nM 6.96 Inhibition of recombinant human full-length ADAMTS5 using FAM-Thr-Glu-Ser-Glu-Se... 39149096
Disintegrin and metalloproteinase domain-containing protein 17 Ki = 130.0 nM 6.89 Inhibition of recombinant human ADAM17 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Al... 39149096

Literature References

PubMed DOI Target Context # Activities
39149096 10.1039/d4md00149d A disintegrin and metalloproteinase with thrombospondin motifs 7 6
39149096 10.1039/d4md00149d Unchecked 3
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