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Compound Detail

CHEMBL114815

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O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL114815
Phase Preclinical
Structure Type MOL
InChI Key SQQHSADBIVCBBM-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

394.4
MW (Da)
2.71
ALogP
5
HBA
3
HBD
104.7
PSA (Ų)
0.52
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 C18H19FN2O5S
MW 394.42
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.98

Activity Summary

IC50 3 meas. best 9.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Collagenase 3
CHEMBL280
 IC50 9.19 9.12 0.7 2
Interstitial collagenase
CHEMBL332
 IC50 7.19 7.19 65.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Collagenase 3 IC50 = 0.65 nM 9.19 Inhibition of MMP13 (unknown origin) 23287054
Collagenase 3 IC50 = 0.9 nM 9.05 Inhibitory activity against matrix metalloprotease-13 (MMP-13) 15177439
Interstitial collagenase IC50 = 65.0 nM 7.19 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 Collagenase 3 2
15177439 10.1016/j.bmcl.2004.04.083 Homo sapiens 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 Rattus norvegicus 1
23287054 10.1016/j.ejmech.2012.10.016 Macrophage metalloelastase 1
23287054 10.1016/j.ejmech.2012.10.016 Interstitial collagenase 1
23287054 10.1016/j.ejmech.2012.10.016 Matrix metalloproteinase-9 1
23287054 10.1016/j.ejmech.2012.10.016 Stromelysin-1 1
23287054 10.1016/j.ejmech.2012.10.016 Collagenase 3 1
23287054 10.1016/j.ejmech.2012.10.016 72 kDa type IV collagenase 1

Data from ChEMBL 36 via Core Engine