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Compound Detail

CHEMBL1089843

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CC#CCOc1ccc(S(=O)(=O)N[C@H](CCN2C(=O)c3ccccc3C2=O)C(=O)NO)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1089843
Phase Preclinical
Structure Type MOL
InChI Key MWMRJYLEVAWDDL-LJQANCHMSA-N
6
Targets
19
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

471.5
MW (Da)
0.93
ALogP
7
HBA
3
HBD
142.1
PSA (Ų)
0.21
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21N3O7S
MW 471.49
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.86

Activity Summary

IC50 19 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 9.15 6.7836 0.7 14
Matrix metalloproteinase-9
CHEMBL321
 IC50 8.46 8.46 3.5 1
72 kDa type IV collagenase
CHEMBL333
 IC50 8.38 8.38 4.2 1
Matrix metalloproteinase-14
CHEMBL3869
 IC50 8.37 8.37 4.3 1
Disintegrin and metalloproteinase domain-containing protein 10
CHEMBL5028
 IC50 6.72 6.72 190.0 1
Interstitial collagenase
CHEMBL332
 IC50 6.46 6.46 350.0 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 = 0.7 nM 9.15 Inhibition of human recombinant ADAM17 by fluorometric assay 20180536
Matrix metalloproteinase-9 IC50 = 3.5 nM 8.46 Inhibition of MMP9 by fluorometric assay 20180536
72 kDa type IV collagenase IC50 = 4.2 nM 8.38 Inhibition of MMP2 by fluorometric assay 20180536
Matrix metalloproteinase-14 IC50 = 4.3 nM 8.37 Inhibition of human recombinant MMP14 by fluorometric assay 20180536
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 4.3 nM 8.37 Inhibition of ADAM17 in human SKOV3 cells assessed as inhibition of EGF-induced ... 20180536
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 15.0 nM 7.82 Inhibition of ADAM17 in human A2774 cells assessed as inhibition of pervanadate-... 20180536
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 51.0 nM 7.29 Inhibition of ADAM17 in human MCF7 cells assessed as inhibition of pervanadate-i... 20180536
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 73.0 nM 7.14 Inhibition of ADAM17 in human GI-CA-N cells assessed as inhibition of pervanadat... 20180536
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 97.0 nM 7.01 Inhibition of ADAM17 in human GI-CA-N cells assessed as inhibition of constituti... 20180536
Disintegrin and metalloproteinase domain-containing protein 10 IC50 = 190.0 nM 6.72 Inhibition of human recombinant ADAM10 by fluorometric assay 20180536
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 280.0 nM 6.55 Inhibition of ADAM17 in human MDA-MB-468 cells assessed as inhibition of EGF-ind... 20180536
Interstitial collagenase IC50 = 350.0 nM 6.46 Inhibition of MMP1 by fluorometric assay 20180536
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 550.0 nM 6.26 Inhibition of ADAM17 in human A2774 cells assessed as inhibition of EGF-induced ... 20180536
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 760.0 nM 6.12 Inhibition of ADAM17 in human MCF7 cells assessed as inhibition of EGF-induced s... 20180536
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 800.0 nM 6.1 Inhibition of ADAM17 in human MDA-MB-468 cells assessed as inhibition of pervana... 20180536
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 1100.0 nM 5.96 Inhibition of ADAM17 in human A2774 cells assessed as inhibition of constitutive... 20180536
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 1400.0 nM 5.85 Inhibition of ADAM17 in human MCF7 cells assessed as inhibition of constitutive ... 20180536
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 1700.0 nM 5.77 Inhibition of ADAM17 in human MDA-MB-468 cells assessed as inhibition of constit... 20180536
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 2600.0 nM 5.58 Inhibition of ADAM17 in human SKOV3 cells assessed as inhibition of constitutive... 20180536

Literature References

PubMed DOI Target Context # Activities
20180536 10.1021/jm901868z Disintegrin and metalloproteinase domain-containing protein 17 15
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

Data from ChEMBL 36 via Core Engine