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Compound Detail

CHEMBL2431021

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O=C(CNS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2431021
Phase Preclinical
Structure Type MOL
InChI Key VONWNPCXOBRHMT-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

494.2
MW (Da)
2.57
ALogP
5
HBA
3
HBD
104.7
PSA (Ų)
0.41
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 C15H14Br2N2O5S
MW 494.16
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.15

Activity Summary

IC50 7 meas. best 6.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 6.98 6.1133 105.0 3
72 kDa type IV collagenase
CHEMBL333
 IC50 5.76 5.76 1750.0 1
Disintegrin and metalloproteinase domain-containing protein 10
CHEMBL5028
 IC50 4.41 4.41 39000.0 1
Matrix metalloproteinase-9
CHEMBL321
 IC50 4.29 4.29 51000.0 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 = 105.0 nM 6.98 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 = 840.0 nM 6.08 Inhibition of ADAM-17 in human A2780 cells assessed as inhibition of pervanadate... 24044434
72 kDa type IV collagenase IC50 = 1750.0 nM 5.76 Inhibition of recombinant human MMP-2 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala... 24044434
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 5301.0 nM 5.28 Inhibition of ADAM-17 in human SKOV3 cells transfected with luciferase gene asse... 24044434
Disintegrin and metalloproteinase domain-containing protein 10 IC50 = 39000.0 nM 4.41 Inhibition of recombinant human ADAM-10 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-A... 24044434
Matrix metalloproteinase-9 IC50 = 51000.0 nM 4.29 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 Unchecked 4
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