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Compound Detail

CHEMBL111856

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O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL111856
Phase Preclinical
Structure Type MOL
InChI Key ZBRHTUMWSDPCMI-UHFFFAOYSA-N
8
Targets
10
Activities
1
Assay Types
6
PK Parameters
14
Publications
0
Known Names

Molecular Properties

410.4
MW (Da)
1.95
ALogP
6
HBA
3
HBD
114.0
PSA (Ų)
0.50
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 C18H19FN2O6S
MW 410.42
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.05

Activity Summary

IC50 10 meas. best 9.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage metalloelastase
CHEMBL4393
 IC50 9.62 9.62 0.2 1
Collagenase 3
CHEMBL280
 IC50 9.12 9.12 0.8 1
Neutrophil collagenase
CHEMBL4588
 IC50 8.85 8.85 1.4 1
72 kDa type IV collagenase
CHEMBL333
 IC50 8.8 8.8 1.6 3
Matrix metalloproteinase-14
CHEMBL3869
 IC50 8.13 8.13 7.4 1
Matrix metalloproteinase-9
CHEMBL321
 IC50 7.92 7.92 12.0 1
Stromelysin-1
CHEMBL283
 IC50 7.8 7.8 16.0 1
Interstitial collagenase
CHEMBL332
 IC50 6.38 6.38 420.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 52.6 mL.min-1.kg-1 Rattus norvegicus
CL 10.3 mL.min-1.kg-1 Canis lupus familiaris
F 29.0 % Rattus norvegicus
F 52.0 % Canis lupus familiaris
T1/2 0.9 hr Rattus norvegicus
T1/2 6.5 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Macrophage metalloelastase IC50 = 0.24 nM 9.62 Inhibition of matrix metalloprotease-12 15177439
Collagenase 3 IC50 = 0.75 nM 9.12 Inhibitory activity against matrix metalloprotease-13 (MMP-13) 15177439
Neutrophil collagenase IC50 = 1.4 nM 8.85 Inhibition of matrix metalloprotease-8 15177439
72 kDa type IV collagenase IC50 = 1.6 nM 8.8 Inhibition of matrix metalloprotease-2 15177439
72 kDa type IV collagenase IC50 = 1.6 nM 8.8 Inhibition of human recombinant MMP2 by colorimetric analysis 27452283
72 kDa type IV collagenase IC50 = 1.6 nM 8.8 Inhibition of human recombinant MMP2 by colorimetric analysis 27452283
Matrix metalloproteinase-14 IC50 = 7.4 nM 8.13 Inhibition of matrix metalloprotease-14 15177439
Matrix metalloproteinase-9 IC50 = 12.0 nM 7.92 Inhibition of matrix metalloprotease-9 15177439
Stromelysin-1 IC50 = 16.0 nM 7.8 Inhibition of matrix metalloprotease-3 15177439
Interstitial collagenase IC50 = 420.0 nM 6.38 Inhibitory activity against human matrix metalloprotease-1 (MMP-1) 15177439

Literature References

PubMed DOI Target Context # Activities
15177439 10.1016/j.bmcl.2004.04.083 Rattus norvegicus 5
15177439 10.1016/j.bmcl.2004.04.083 Canis familiaris 4
15177439 10.1016/j.bmcl.2004.04.083 Collagenase 3 2
15177439 10.1016/j.bmcl.2004.04.083 Homo sapiens 2
27452283 10.1016/j.bmc.2016.07.023 72 kDa type IV collagenase 2
15177439 10.1016/j.bmcl.2004.04.083 Interstitial collagenase 1
15177439 10.1016/j.bmcl.2004.04.083 Matrix metalloproteinase (1 and 13) 1
15177439 10.1016/j.bmcl.2004.04.083 No relevant target 1
15177439 10.1016/j.bmcl.2004.04.083 Neutrophil collagenase 1
15177439 10.1016/j.bmcl.2004.04.083 72 kDa type IV collagenase 1
15177439 10.1016/j.bmcl.2004.04.083 Matrix metalloproteinase-9 1
15177439 10.1016/j.bmcl.2004.04.083 Stromelysin-1 1
15177439 10.1016/j.bmcl.2004.04.083 Macrophage metalloelastase 1
15177439 10.1016/j.bmcl.2004.04.083 Matrix metalloproteinase-14 1

Data from ChEMBL 36 via Core Engine