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Compound Detail

CHEMBL3770688

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Cc1cc(C#N)ccc1N1CCN(S(=O)(=O)N[C@H](CCCNC(=O)OCc2ccccc2)C(=O)NO)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3770688
Phase Preclinical
Structure Type MOL
InChI Key FWILDXURZVZYSC-JOCHJYFZSA-N
5
Targets
16
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

544.6
MW (Da)
1.40
ALogP
8
HBA
4
HBD
164.1
PSA (Ų)
0.19
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H32N6O6S
MW 544.63
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness -1.19

Activity Summary

IC50 16 meas. best 8.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Disintegrin and metalloproteinase domain-containing protein 10
CHEMBL5028
 IC50 8.04 5.32 9.2 10
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 7.05 6.35 90.0 3
72 kDa type IV collagenase
CHEMBL333
 IC50 6.43 6.43 370.0 1
Matrix metalloproteinase-9
CHEMBL321
 IC50 5.35 5.35 4500.0 1
Matrix metalloproteinase-14
CHEMBL3869
 IC50 4.3 4.3 50000.0 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 = 9.2 nM 8.04 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 = 90.0 nM 7.05 Inhibition of recombinant human ADAM-17 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-A... 26871660
72 kDa type IV collagenase IC50 = 370.0 nM 6.43 Inhibition of recombinant human MMP-2 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala... 26871660
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 1000.0 nM 6.0 Inhibition of ADAM-17 in human KM-H2 cells assessed as reduction in pervanadate-... 26871660
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 1000.0 nM 6.0 Inhibition of ADAM-17 in human L428 cells assessed as reduction in pervanadate-i... 26871660
Matrix metalloproteinase-9 IC50 = 4500.0 nM 5.35 Inhibition of recombinant human MMP-9 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 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 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 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 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 10 IC50 = 12000.0 nM 4.92 Inhibition of ADAM-10 in human L428 cells assessed as reduction in pervanadate-i... 26871660
Disintegrin and metalloproteinase domain-containing protein 10 IC50 = 12000.0 nM 4.92 Inhibition of ADAM-10 in human L540 cells assessed as reduction in pervanadate-i... 26871660
Matrix metalloproteinase-14 IC50 = 50000.0 nM 4.3 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

Data from ChEMBL 36 via Core Engine