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Compound Detail

CHEMBL3770935

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Cc1cc(C#N)ccc1N1CCN(S(=O)(=O)N2CSC[C@@H]2C(=O)NO)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3770935
Phase Preclinical
Structure Type MOL
InChI Key UGVOWFLXYXPRQV-OAHLLOKOSA-N
5
Targets
17
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
0.11
ALogP
7
HBA
2
HBD
117.0
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H21N5O4S2
MW 411.51
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -1.79

Activity Summary

IC50 17 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Disintegrin and metalloproteinase domain-containing protein 10
CHEMBL5028
 IC50 7.4 5.378 40.0 10
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 5.82 5.2467 1500.0 3
72 kDa type IV collagenase
CHEMBL333
 IC50 5.27 5.27 5400.0 1
Matrix metalloproteinase-9
CHEMBL321
 IC50 4.62 4.62 24000.0 1
Matrix metalloproteinase-14
CHEMBL3869
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Disintegrin and metalloproteinase domain-containing protein 10 IC50 = 40.0 nM 7.4 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 = 1500.0 nM 5.82 Inhibition of recombinant human ADAM-17 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-A... 26871660
Disintegrin and metalloproteinase domain-containing protein 10 IC50 = 5000.0 nM 5.3 Inhibition of ADAM-10 in human KM-H2 cells assessed as reduction in pervanadate-... 26871660
Disintegrin and metalloproteinase domain-containing protein 10 IC50 = 5000.0 nM 5.3 Inhibition of ADAM-10 in human L428 cells assessed as reduction in pervanadate-i... 26871660
Disintegrin and metalloproteinase domain-containing protein 10 IC50 = 5000.0 nM 5.3 Inhibition of ADAM-10 in human L428 cells assessed as reduction in pervanadate-i... 26871660
72 kDa type IV collagenase IC50 = 5400.0 nM 5.27 Inhibition of recombinant human MMP-2 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala... 26871660
Disintegrin and metalloproteinase domain-containing protein 10 IC50 = 7000.0 nM 5.16 Inhibition of ADAM-10 in human KM-H2 cells assessed as reduction in pervanadate-... 26871660
Disintegrin and metalloproteinase domain-containing protein 10 IC50 = 7000.0 nM 5.16 Inhibition of ADAM-10 in human L540 cells assessed as reduction in pervanadate-i... 26871660
Disintegrin and metalloproteinase domain-containing protein 10 IC50 = 7000.0 nM 5.16 Inhibition of ADAM-10 in human L540 cells assessed as reduction in pervanadate-i... 26871660
Disintegrin and metalloproteinase domain-containing protein 10 IC50 = 10000.0 nM 5.0 Inhibition of ADAM-10 in human KM-H2 cells assessed as reduction in pervanadate-... 26871660
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 10000.0 nM 5.0 Inhibition of ADAM-17 in human KM-H2 cells assessed as reduction in pervanadate-... 26871660
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
Disintegrin and metalloproteinase domain-containing protein 10 IC50 = 10000.0 nM 5.0 Inhibition of ADAM-10 in human L540 cells assessed as reduction in pervanadate-i... 26871660
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 12000.0 nM 4.92 Inhibition of ADAM-17 in human L428 cells assessed as reduction in pervanadate-i... 26871660
Matrix metalloproteinase-9 IC50 = 24000.0 nM 4.62 Inhibition of recombinant human MMP-9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala... 26871660
Matrix metalloproteinase-14 IC50 = 100000.0 nM 4.0 Inhibition of recombinant human MMP-14 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Al... 26871660

Literature References

PubMed DOI Target Context # Activities
26871660 10.1016/j.ejmech.2016.01.053 Disintegrin and metalloproteinase domain-containing protein 10 10
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
26871660 10.1016/j.ejmech.2016.01.053 KM-H2 1
26871660 10.1016/j.ejmech.2016.01.053 Interstitial collagenase 1
26871660 10.1016/j.ejmech.2016.01.053 72 kDa type IV collagenase 1
26871660 10.1016/j.ejmech.2016.01.053 Matrix metalloproteinase-9 1
26871660 10.1016/j.ejmech.2016.01.053 Matrix metalloproteinase-14 1
26871660 10.1016/j.ejmech.2016.01.053 Unchecked 1

Data from ChEMBL 36 via Core Engine