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Compound Detail

CHEMBL2115165

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CC1(C)OC[C@H]([C@@H](CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2115165
Phase Preclinical
Structure Type MOL
InChI Key IVPPTWCRAFCOFJ-RTBURBONSA-N
7
Targets
13
Activities
1
Assay Types
2
PK Parameters
14
Publications
0
Known Names

Molecular Properties

505.5
MW (Da)
3.52
ALogP
8
HBA
1
HBD
111.6
PSA (Ų)
0.31
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22F3NO8S
MW 505.47
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.42

Activity Summary

IC50 13 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Matrix metalloproteinase-9
CHEMBL321
 IC50 9.3 9.15 0.5 3
72 kDa type IV collagenase
CHEMBL333
 IC50 9.11 8.6067 0.8 3
Collagenase 3
CHEMBL280
 IC50 8.48 8.48 3.3 1
Neutrophil collagenase
CHEMBL4588
 IC50 8.3 8.3 5.0 1
Stromelysin-1
CHEMBL283
 IC50 7.92 7.92 12.0 1
Interstitial collagenase
CHEMBL332
 IC50 5.05 4.8 8900.0 3
Matrilysin
CHEMBL4073
 IC50 4.96 4.96 11000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 26789.91 ng.hr.mL-1 Macaca fascicularis
T1/2 16.8 hr Macaca fascicularis

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Matrix metalloproteinase-9 IC50 = 0.5 nM 9.3 In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using flu... 11754593
Matrix metalloproteinase-9 IC50 = 0.5 nM 9.3 Inhibition of MMP-9 (unknown origin) -
72 kDa type IV collagenase IC50 = 0.78 nM 9.11 In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using flu... 11754593
72 kDa type IV collagenase IC50 = 0.78 nM 9.11 Inhibition of MMP-2 (unknown origin) -
Matrix metalloproteinase-9 IC50 = 1.4 nM 8.85 In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using flu... 11754593
Collagenase 3 IC50 = 3.3 nM 8.48 Inhibition of Matrix metalloprotease-13 (MMP-13) in fluorimetric assay 11754593
Neutrophil collagenase IC50 = 5.0 nM 8.3 Inhibition of Matrix metalloprotease-8 (MMP-8) in fluorimetric assay 11754593
Stromelysin-1 IC50 = 12.0 nM 7.92 Inhibition of Matrix metalloprotease-3 (MMP-3) in fluorimetric assay 11754593
72 kDa type IV collagenase IC50 = 25.0 nM 7.6 In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using flu... 11754593
Interstitial collagenase IC50 = 8900.0 nM 5.05 In vitro selective inhibition against matrix metalloprotease-1 (MMP-1) using a f... 11754593
Interstitial collagenase IC50 = 8900.0 nM 5.05 Inhibition of MMP-1 (unknown origin) -
Matrilysin IC50 = 11000.0 nM 4.96 Inhibition of Matrix metalloprotease-7 (MMP-7) in fluorimetric assay 11754593
Interstitial collagenase IC50 = 50000.0 nM 4.3 In vitro selective inhibition against matrix metalloprotease-1 (MMP-1) using a f... 11754593

Literature References

PubMed DOI Target Context # Activities
11754593 10.1021/jm0103920 Interstitial collagenase 2
11754593 10.1021/jm0103920 72 kDa type IV collagenase 2
11754593 10.1021/jm0103920 Matrix metalloproteinase-9 2
- 10.1039/C2MD20199B Cynomolgus monkey 2
11754593 10.1021/jm0103920 Stromelysin-1 1
11754593 10.1021/jm0103920 Matrilysin 1
11754593 10.1021/jm0103920 Neutrophil collagenase 1
11754593 10.1021/jm0103920 Collagenase 3 1
11754593 10.1021/jm0103920 THP-1 1
20799726 10.1021/mp100103e Phospholipidosis 1
20020916 10.1080/15376510701857262 Phospholipidosis 1
- 10.1039/C2MD20199B Interstitial collagenase 1
- 10.1039/C2MD20199B 72 kDa type IV collagenase 1
- 10.1039/C2MD20199B Matrix metalloproteinase-9 1

Data from ChEMBL 36 via Core Engine