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Compound Detail

CHEMBL1089842

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CC#CCOc1ccc(S(=O)(=O)N[C@H](CCNC(=O)OCc2ccccc2)C(=O)NO)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1089842
Phase Preclinical
Structure Type MOL
InChI Key YAYGKNVDBLFWFW-HXUWFJFHSA-N
6
Targets
23
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

475.5
MW (Da)
1.56
ALogP
7
HBA
4
HBD
143.1
PSA (Ų)
0.22
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25N3O7S
MW 475.52
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.75

Activity Summary

IC50 23 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 8.8 6.8694 1.6 18
72 kDa type IV collagenase
CHEMBL333
 IC50 7.77 7.77 17.0 1
Matrix metalloproteinase-9
CHEMBL321
 IC50 7.34 7.34 46.0 1
Matrix metalloproteinase-14
CHEMBL3869
 IC50 6.68 6.68 210.0 1
Disintegrin and metalloproteinase domain-containing protein 10
CHEMBL5028
 IC50 6.62 6.62 240.0 1
Interstitial collagenase
CHEMBL332
 IC50 5.96 5.96 1100.0 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 = 1.6 nM 8.8 Inhibition of human recombinant ADAM17 by fluorometric assay 20180536
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 3.2 nM 8.49 Inhibition of ADAM17 in human SKOV3 cells assessed as inhibition of EGF-induced ... 20180536
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 11.0 nM 7.96 Inhibition of ADAM17 in human A2774 cells assessed as inhibition of pervanadate-... 20180536
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 14.0 nM 7.85 Inhibition of ADAM-17 in human SKOV3 cells transfected with luciferase gene asse... 24044434
72 kDa type IV collagenase IC50 = 17.0 nM 7.77 Inhibition of MMP2 by fluorometric assay 20180536
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 26.0 nM 7.58 Inhibition of ADAM-17 in human A2774 cells assessed as inhibition of pervanadate... 24044434
Matrix metalloproteinase-9 IC50 = 46.0 nM 7.34 Inhibition of MMP9 by fluorometric assay 20180536
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 53.0 nM 7.28 Inhibition of ADAM17 in human MCF7 cells assessed as inhibition of pervanadate-i... 20180536
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 90.0 nM 7.05 Inhibition of ADAM17 in human GI-CA-N cells assessed as inhibition of constituti... 20180536
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 110.0 nM 6.96 Inhibition of ADAM17 in human MDA-MB-468 cells assessed as inhibition of EGF-ind... 20180536
Matrix metalloproteinase-14 IC50 = 210.0 nM 6.68 Inhibition of human recombinant MMP14 by fluorometric assay 20180536
Disintegrin and metalloproteinase domain-containing protein 10 IC50 = 240.0 nM 6.62 Inhibition of human recombinant ADAM10 by fluorometric assay 20180536
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 260.0 nM 6.58 Inhibition of ADAM17 in human A2774 cells assessed as inhibition of constitutive... 20180536
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 420.0 nM 6.38 Inhibition of ADAM17 in human MCF7 cells assessed as inhibition of EGF-induced s... 20180536
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 420.0 nM 6.38 Inhibition of ADAM17 in human MDA-MB-468 cells assessed as inhibition of constit... 20180536
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 419.0 nM 6.38 Inhibition of ADAM-17 in human A2774 cells assessed as inhibition of EGF-induced... 24044434
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 500.0 nM 6.3 Inhibition of ADAM17 in human GI-CA-N cells assessed as inhibition of pervanadat... 20180536
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 890.0 nM 6.05 Inhibition of ADAM17 in human A2774 cells assessed as inhibition of EGF-induced ... 20180536
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 966.0 nM 6.01 Inhibition of ADAM-17 in human SKOV3 cells transfected with luciferase gene asse... 24044434
Interstitial collagenase IC50 = 1100.0 nM 5.96 Inhibition of MMP1 by fluorometric assay 20180536

Literature References

PubMed DOI Target Context # Activities
20180536 10.1021/jm901868z Disintegrin and metalloproteinase domain-containing protein 17 15
24044434 10.1021/jm4011753 Disintegrin and metalloproteinase domain-containing protein 17 6
20180536 10.1021/jm901868z ADMET 2
20180536 10.1021/jm901868z Interstitial collagenase 1
20180536 10.1021/jm901868z 72 kDa type IV collagenase 1
20180536 10.1021/jm901868z Matrix metalloproteinase-9 1
20180536 10.1021/jm901868z Matrix metalloproteinase-14 1
20180536 10.1021/jm901868z Disintegrin and metalloproteinase domain-containing protein 10 1
20180536 10.1021/jm901868z SK-OV-3 1
20180536 10.1021/jm901868z MCF7 1
20180536 10.1021/jm901868z MDA-MB-468 1
24044434 10.1021/jm4011753 A2780 1
24044434 10.1021/jm4011753 SK-OV-3 1
24044434 10.1021/jm4011753 ADMET 1

Data from ChEMBL 36 via Core Engine