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Compound Detail

CHEMBL2431026

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O=C(NCC[C@@H](NS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)C(=O)NO)OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2431026
Phase Preclinical
Structure Type MOL
InChI Key TZCXUSWHXSLZNB-HSZRJFAPSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

671.4
MW (Da)
4.26
ALogP
7
HBA
4
HBD
143.1
PSA (Ų)
0.17
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25Br2N3O7S
MW 671.36
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -0.82

Activity Summary

IC50 10 meas. best 7.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 7.37 6.002 43.0 5
72 kDa type IV collagenase
CHEMBL333
 IC50 5.39 5.39 4100.0 1
Disintegrin and metalloproteinase domain-containing protein 10
CHEMBL5028
 IC50 5.09 5.09 8200.0 1
Matrix metalloproteinase-9
CHEMBL321
 IC50 4.96 4.96 11000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 43.0 nM 7.37 Inhibition of recombinant human ADAM-17 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-A... 24044434
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 825.0 nM 6.08 Inhibition of ADAM-17 in human A2780 cells assessed as inhibition of pervanadate... 24044434
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 1391.0 nM 5.86 Inhibition of ADAM-17 in human A2774 cells assessed as inhibition of pervanadate... 24044434
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 2096.0 nM 5.68 Inhibition of ADAM-17 in human SKOV3 cells transfected with luciferase gene asse... 24044434
72 kDa type IV collagenase IC50 = 4100.0 nM 5.39 Inhibition of recombinant human MMP-2 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala... 24044434
Disintegrin and metalloproteinase domain-containing protein 10 IC50 = 8200.0 nM 5.09 Inhibition of recombinant human ADAM-10 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-A... 24044434
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 9519.0 nM 5.02 Inhibition of ADAM-17 in human SKOV3 cells transfected with luciferase gene asse... 24044434
Matrix metalloproteinase-9 IC50 = 11000.0 nM 4.96 Inhibition of recombinant human MMP-9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala... 24044434

Literature References

PubMed DOI Target Context # Activities
24044434 10.1021/jm4011753 Disintegrin and metalloproteinase domain-containing protein 17 7
24044434 10.1021/jm4011753 A2780 1
24044434 10.1021/jm4011753 SK-OV-3 1
24044434 10.1021/jm4011753 ADMET 1
24044434 10.1021/jm4011753 Matrix metalloproteinase-9 1
24044434 10.1021/jm4011753 Disintegrin and metalloproteinase domain-containing protein 10 1
24044434 10.1021/jm4011753 Matrix metalloproteinase-14 1
24044434 10.1021/jm4011753 72 kDa type IV collagenase 1
24044434 10.1021/jm4011753 Interstitial collagenase 1

Data from ChEMBL 36 via Core Engine