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Compound Detail

CHEMBL146718

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Cc1ccc(S(=O)(=O)N2CCc3cc(OCc4ccccc4)ccc3C2C(=O)NO)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL146718
Phase Preclinical
Structure Type MOL
InChI Key RILFWDKQYPJIOQ-UHFFFAOYSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

452.5
MW (Da)
3.37
ALogP
5
HBA
2
HBD
95.9
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24N2O5S
MW 452.53
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.88

Activity Summary

IC50 10 meas. best 7.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
72 kDa type IV collagenase
CHEMBL333
 IC50 7.48 7.48 33.0 1
Matrix metalloproteinase-15
CHEMBL2963
 IC50 7.36 7.36 44.0 1
Matrix metalloproteinase-16
CHEMBL2200
 IC50 7.25 7.25 56.0 1
Matrix metalloproteinase-14
CHEMBL3869
 IC50 7.21 7.21 62.0 1
Macrophage metalloelastase
CHEMBL4393
 IC50 7.14 7.14 72.0 1
Matrix metalloproteinase-9
CHEMBL321
 IC50 6.89 6.89 130.0 1
Interstitial collagenase
CHEMBL332
 IC50 6.33 6.33 462.0 1
Matrix metalloproteinase-26
CHEMBL4707
 IC50 5.69 5.69 2046.0 1
Matrilysin
CHEMBL4073
 IC50 4.92 4.92 12022.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
72 kDa type IV collagenase IC50 = 33.0 nM 7.48 Inhibition of matrix metalloprotease-2 (MMP-2) 14684295
Matrix metalloproteinase-15 IC50 = 44.0 nM 7.36 Inhibition of matrix metalloprotease-15 (MMP-15) 14684295
Matrix metalloproteinase-16 IC50 = 56.0 nM 7.25 Inhibition of matrix metalloprotease-16 (MMP-16) 14684295
Matrix metalloproteinase-14 IC50 = 62.0 nM 7.21 Inhibition of matrix metalloprotease-14 (MMP-14) 14684295
Macrophage metalloelastase IC50 = 72.0 nM 7.14 Inhibition of matrix metalloprotease-12 (MMP-12) 14684295
Matrix metalloproteinase-9 IC50 = 130.0 nM 6.89 Inhibition of matrix metalloprotease-9 (MMP-9) 14684295
Interstitial collagenase IC50 = 462.0 nM 6.33 Inhibition of matrix metalloprotease-1 (MMP-1) 14684295
Matrix metalloproteinase-26 IC50 = 2046.0 nM 5.69 Inhibition of matrix metalloprotease-26 (MMP-26) 14684295
Matrilysin IC50 = 12040.0 nM 4.92 Inhibition of matrix metalloprotease-7 (MMP-7) 14684295
Matrilysin IC50 = 12022.64 nM 4.92 Inhibition of MMP7 17275314

Literature References

PubMed DOI Target Context # Activities
14684295 10.1016/j.bmcl.2003.10.026 Interstitial collagenase 1
14684295 10.1016/j.bmcl.2003.10.026 72 kDa type IV collagenase 1
14684295 10.1016/j.bmcl.2003.10.026 Matrilysin 1
14684295 10.1016/j.bmcl.2003.10.026 Matrix metalloproteinase-9 1
14684295 10.1016/j.bmcl.2003.10.026 Macrophage metalloelastase 1
14684295 10.1016/j.bmcl.2003.10.026 Matrix metalloproteinase-14 1
14684295 10.1016/j.bmcl.2003.10.026 Matrix metalloproteinase-15 1
14684295 10.1016/j.bmcl.2003.10.026 Matrix metalloproteinase-16 1
14684295 10.1016/j.bmcl.2003.10.026 Matrix metalloproteinase-26 1
17275314 10.1016/j.bmc.2007.01.011 Matrilysin 1

Data from ChEMBL 36 via Core Engine