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Compound Detail

CHEMBL207729

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CC#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL207729
Phase Preclinical
Structure Type MOL
InChI Key CVZIHNYAZLXRRS-HNNXBMFYSA-N
4
Targets
11
Activities
1
Assay Types
3
PK Parameters
15
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
1.48
ALogP
6
HBA
2
HBD
95.9
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H22N2O5S2
MW 398.51
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -0.73

Activity Summary

IC50 11 meas. best 8.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Collagenase 3
CHEMBL280
 IC50 8.62 8.5533 2.4 3
72 kDa type IV collagenase
CHEMBL333
 IC50 8.33 8.33 4.7 2
Interstitial collagenase
CHEMBL332
 IC50 8.18 8.165 6.6 2
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 8.1 7.7 8.0 4

Pharmacokinetic Data

Parameter Value Units Species
F 71.0 % Mus musculus
F 5.0 % Rattus norvegicus
F - % Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Collagenase 3 IC50 = 2.4 nM 8.62 Inhibition of human recombinant MMP13 17606376
Collagenase 3 IC50 = 3.0 nM 8.52 Inhibition of MMP13 16426848
Collagenase 3 IC50 = 3.0 nM 8.52 Inhibition of MMP13 19095454
72 kDa type IV collagenase IC50 = 4.7 nM 8.33 Inhibition of human recombinant MMP2 17606376
72 kDa type IV collagenase IC50 = 4.7 nM 8.33 Inhibition of MMP2 19095454
Interstitial collagenase IC50 = 6.6 nM 8.18 Inhibition of MMP1 19095454
Interstitial collagenase IC50 = 7.0 nM 8.15 Inhibition of MMP1 16426848
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 8.0 nM 8.1 Inhibition of TACE 16426848
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 8.0 nM 8.1 Inhibition of human TACE expressed in CHO cells by FRET assay 17606376
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 8.4 nM 8.08 Inhibition of TACE 19095454
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 300.0 nM 6.52 Inhibition of human TACE in human whole blood 17606376

Literature References

PubMed DOI Target Context # Activities
16426848 10.1016/j.bmcl.2005.12.020 Disintegrin and metalloproteinase domain-containing protein 17 3
15566296 10.1021/jm040086x Mus musculus 2
17606376 10.1016/j.bmc.2007.06.031 Disintegrin and metalloproteinase domain-containing protein 17 2
16426848 10.1016/j.bmcl.2005.12.020 Interstitial collagenase 1
16426848 10.1016/j.bmcl.2005.12.020 Collagenase 3 1
16426848 10.1016/j.bmcl.2005.12.020 Mus musculus 1
16426848 10.1016/j.bmcl.2005.12.020 Rattus norvegicus 1
16426848 10.1016/j.bmcl.2005.12.020 Canis familiaris 1
17715908 10.1021/jm070436q Rattus norvegicus 1
17606376 10.1016/j.bmc.2007.06.031 72 kDa type IV collagenase 1
17606376 10.1016/j.bmc.2007.06.031 Collagenase 3 1
19095454 10.1016/j.bmc.2008.11.067 Disintegrin and metalloproteinase domain-containing protein 17 1
19095454 10.1016/j.bmc.2008.11.067 Interstitial collagenase 1
19095454 10.1016/j.bmc.2008.11.067 72 kDa type IV collagenase 1
19095454 10.1016/j.bmc.2008.11.067 Collagenase 3 1

Data from ChEMBL 36 via Core Engine