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Compound Detail

CHEMBL2431027

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

Basic Information

ChEMBL ID CHEMBL2431027
Phase Preclinical
Structure Type MOL
InChI Key HJLAUHYNMNIAAR-XMMPIXPASA-N
5
Targets
29
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

685.4
MW (Da)
4.65
ALogP
7
HBA
4
HBD
143.1
PSA (Ų)
0.12
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H27Br2N3O7S
MW 685.39
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -0.79

Activity Summary

IC50 29 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 7.96 6.407 11.0 10
Disintegrin and metalloproteinase domain-containing protein 10
CHEMBL5028
 IC50 6.52 5.5309 300.0 11
72 kDa type IV collagenase
CHEMBL333
 IC50 5.84 5.84 1440.0 2
Matrix metalloproteinase-9
CHEMBL321
 IC50 5.36 5.36 4400.0 2
Matrix metalloproteinase-14
CHEMBL3869
 IC50 4.17 4.17 68000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 11.0 nM 7.96 Inhibition of recombinant human ADAM-17 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-A... 26871660
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 11.0 nM 7.96 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 = 100.0 nM 7.0 Inhibition of ADAM-17 in human L428 cells assessed as reduction in pervanadate-i... 26871660
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 274.0 nM 6.56 Inhibition of ADAM-17 in human A2774 cells assessed as inhibition of pervanadate... 24044434
Disintegrin and metalloproteinase domain-containing protein 10 IC50 = 300.0 nM 6.52 Inhibition of recombinant human ADAM-10 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-A... 24044434
Disintegrin and metalloproteinase domain-containing protein 10 IC50 = 300.0 nM 6.52 Inhibition of recombinant human ADAM-10 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-A... 26871660
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 349.0 nM 6.46 Inhibition of ADAM-17 in human A2780 cells assessed as inhibition of pervanadate... 24044434
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 350.0 nM 6.46 Inhibition of ADAM-17 in human SKOV3 cells transfected with luciferase gene asse... 24044434
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 500.0 nM 6.3 Inhibition of ADAM-17 in human KM-H2 cells assessed as reduction in pervanadate-... 26871660
Disintegrin and metalloproteinase domain-containing protein 10 IC50 = 500.0 nM 6.3 Inhibition of ADAM-10 in human KM-H2 cells assessed as reduction in pervanadate-... 26871660
Disintegrin and metalloproteinase domain-containing protein 10 IC50 = 500.0 nM 6.3 Inhibition of ADAM-10 in human L428 cells assessed as reduction in pervanadate-i... 26871660
Disintegrin and metalloproteinase domain-containing protein 10 IC50 = 1000.0 nM 6.0 Inhibition of ADAM-10 in human L540 cells assessed as reduction in pervanadate-i... 26871660
72 kDa type IV collagenase IC50 = 1440.0 nM 5.84 Inhibition of recombinant human MMP-2 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala... 26871660
72 kDa type IV collagenase IC50 = 1440.0 nM 5.84 Inhibition of recombinant human MMP-2 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala... 24044434
Matrix metalloproteinase-9 IC50 = 4400.0 nM 5.36 Inhibition of recombinant human MMP-9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala... 24044434
Matrix metalloproteinase-9 IC50 = 4400.0 nM 5.36 Inhibition of recombinant human MMP-9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala... 26871660
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 5641.0 nM 5.25 Inhibition of ADAM-17 in human SKOV3 cells transfected with luciferase gene asse... 24044434
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 7626.0 nM 5.12 Inhibition of ADAM-17 in human A2774 cells assessed as inhibition of EGF-induced... 24044434
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 10000.0 nM 5.0 Inhibition of ADAM-17 in human A2780 cells assessed as inhibition of EGF-induced... 24044434
Disintegrin and metalloproteinase domain-containing protein 10 IC50 = 10000.0 nM 5.0 Inhibition of ADAM-10 in human L428 cells assessed as reduction in pervanadate-i... 26871660

Literature References

PubMed DOI Target Context # Activities
26871660 10.1016/j.ejmech.2016.01.053 Disintegrin and metalloproteinase domain-containing protein 10 10
24044434 10.1021/jm4011753 Disintegrin and metalloproteinase domain-containing protein 17 7
26871660 10.1016/j.ejmech.2016.01.053 Disintegrin and metalloproteinase domain-containing protein 17 3
26871660 10.1016/j.ejmech.2016.01.053 ADMET 2
24044434 10.1021/jm4011753 Interstitial collagenase 1
26871660 10.1016/j.ejmech.2016.01.053 Matrix metalloproteinase-14 1
26871660 10.1016/j.ejmech.2016.01.053 Matrix metalloproteinase-9 1
26871660 10.1016/j.ejmech.2016.01.053 72 kDa type IV collagenase 1
26871660 10.1016/j.ejmech.2016.01.053 Interstitial collagenase 1
26871660 10.1016/j.ejmech.2016.01.053 KM-H2 1
24044434 10.1021/jm4011753 A2780 1
24044434 10.1021/jm4011753 72 kDa type IV collagenase 1
24044434 10.1021/jm4011753 Matrix metalloproteinase-14 1
24044434 10.1021/jm4011753 Disintegrin and metalloproteinase domain-containing protein 10 1
24044434 10.1021/jm4011753 Matrix metalloproteinase-9 1
24044434 10.1021/jm4011753 Unchecked 1
24044434 10.1021/jm4011753 ADMET 1
24044434 10.1021/jm4011753 SK-OV-3 1

Data from ChEMBL 36 via Core Engine