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Compound Detail

CHEMBL4081997

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NCCNS(=O)(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4081997
Phase Preclinical
Structure Type MOL
InChI Key YDCCHZDGDMSTQT-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

456.6
MW (Da)
2.45
ALogP
6
HBA
3
HBD
117.9
PSA (Ų)
0.35
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24N4O3S2
MW 456.59
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.56

Activity Summary

IC50 9 meas. best 8.47
Ki 1 meas. best 7.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Collagenase 3
CHEMBL280
 IC50 8.47 8.34 3.4 3
Collagen alpha-1(II) chain
CHEMBL5169108
 IC50 8.08 8.08 8.3 1
Collagenase 3
CHEMBL280
 Ki 7.87 7.87 13.5 1
Macrophage metalloelastase
CHEMBL4393
 IC50 6.33 6.33 467.0 1
Neutrophil collagenase
CHEMBL4588
 IC50 6.22 6.22 600.0 2
72 kDa type IV collagenase
CHEMBL333
 IC50 6.14 6.14 730.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Collagenase 3 IC50 = 3.4 nM 8.47 Inhibition of full length recombinant human MMP13 expressed in mouse NSO cells u... 28653849
Collagenase 3 IC50 = 3.4 nM 8.47 Inhibition of recombinant human MMP13 using APMA and fTHP-15(FAM) as substrate p... 36202189
Collagenase 3 IC50 = 8.3 nM 8.08 Inhibition of MMP13 (unknown origin)-mediated type-2 collagen cleavage assessed ... 28653849
Collagen alpha-1(II) chain IC50 = 8.3 nM 8.08 Inhibition of Collagen-II-alpha 1 (unknown origin) incubated for 22 hrs by Cooma... 36202189
Collagenase 3 Ki = 13.5 nM 7.87 Inhibition of full length recombinant human MMP13 expressed in mouse NSO cells u... 28653849
Macrophage metalloelastase IC50 = 467.0 nM 6.33 Inhibition of recombinant human MMP12 expressed in baculovirus expression system... 28653849
Neutrophil collagenase IC50 = 600.0 nM 6.22 Inhibition of MMP8 (unknown origin) using fTHP-15 as substrate preincubated for ... 28653849
Neutrophil collagenase IC50 = 600.0 nM 6.22 Inhibition of MMP-8 (unknown origin) using fTHP-15(FAM) as substrate 36202189
72 kDa type IV collagenase IC50 = 730.0 nM 6.14 Inhibition of recombinant human MMP2 expressed in mouse NSO cells using fTHP-15 ... 28653849
72 kDa type IV collagenase IC50 = 730.0 nM 6.14 Inhibition of MMP-2 (unknown origin) using fTHP-15(FAM) as substrate 36202189

Literature References

PubMed DOI Target Context # Activities
36202189 10.1016/j.bmcl.2022.129014 ADMET 5
28653849 10.1021/acs.jmedchem.7b00514 Collagenase 3 5
28653849 10.1021/acs.jmedchem.7b00514 Macrophage metalloelastase 2
36202189 10.1016/j.bmcl.2022.129014 Collagen alpha-1(II) chain 2
36202189 10.1016/j.bmcl.2022.129014 72 kDa type IV collagenase 2
36202189 10.1016/j.bmcl.2022.129014 Neutrophil collagenase 2
28653849 10.1021/acs.jmedchem.7b00514 Caspase-1 1
28653849 10.1021/acs.jmedchem.7b00514 Procathepsin L 1
28653849 10.1021/acs.jmedchem.7b00514 Cathepsin K 1
36202189 10.1016/j.bmcl.2022.129014 Unchecked 1
28653849 10.1021/acs.jmedchem.7b00514 Caspase-6 1
28653849 10.1021/acs.jmedchem.7b00514 Caspase-5 1
28653849 10.1021/acs.jmedchem.7b00514 Caspase-3 1
28653849 10.1021/acs.jmedchem.7b00514 Caspase-2 1
28653849 10.1021/acs.jmedchem.7b00514 Disintegrin and metalloproteinase domain-containing protein 10 1
28653849 10.1021/acs.jmedchem.7b00514 Angiotensin-converting enzyme 2 1
28653849 10.1021/acs.jmedchem.7b00514 Matrix metalloproteinase-14 1
28653849 10.1021/acs.jmedchem.7b00514 Matrix metalloproteinase-9 1
28653849 10.1021/acs.jmedchem.7b00514 Neutrophil collagenase 1
28653849 10.1021/acs.jmedchem.7b00514 72 kDa type IV collagenase 1

Data from ChEMBL 36 via Core Engine